Serinol

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CSID:61591, http://www.onfire-bg.com/Chemical-Structure.61591.html (accessed 08:29, Aug 8, 2022)


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Experimental Physico-chemical Properties Predicted Physico-chemical Properties Miscellaneous Gas Chromatography
Density: 1.2±0.1 g/cm3
Boiling Point: 266.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.6±6.0 kJ/mol
Flash Point: 115.1±21.8 °C
Index of Refraction: 1.496
Molar Refractivity: 22.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0

ACD/LogP: -1.51
ACD/LogD (pH 5.5): -4.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 77.1±3.0 cm3

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Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.16 (Adapted Stein & Brown method) Melting Pt (deg C): 26.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0163 (Modified Grain method) Subcooled liquid VP: 0.0168 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) : Bond Method : 1.79E-011 atm-m3/mole Group Method: Incomplete Henrys LC : 1.954E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) : Log Kow used: -1.55 (KowWin est) Log Kaw used: -9.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1755 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3422 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0185 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8448 Biowin6 (MITI Non-Linear Model): 0.9152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1650 Ready Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to lớn aerosols (25 Dec C): Vapor pressure (liquid/subcooled): 2.24 page authority (0.0168 mm Hg) Log Koa (Koawin est ): 7.586 Kp (particle/gas partition coef. (m3/ug)): Mackay mã sản phẩm : 1.34E-006 Octanol/air (Koa) model: 9.46E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.84E-005 Mackay model : 0.000107 Octanol/air (Koa) model: 0.000756 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.6175 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.267 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.78E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to lớn atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.55 (estimated) Volatilization from Water: Henry LC: 1.79E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from model River: 3.122E+007 hours (1.301E+006 days) Half-Life from mã sản phẩm Lake : 3.406E+008 hours (1.419E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to lớn Air: 0.00 percent (using 10000 hr Bio P,A,S) màn chơi III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00063 4.53 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr

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