Benzyl (1,3-dihydroxy-2-propanyl)carbamate
O=C(OCc1ccccc1)NC(CO)CO
InChI=1S/C11H15NO4/c13-6-10(7-14)12-11(15)16-8-9-4-2-1-3-5-9/h1-5,10,13-14H,6-8H2,(H,12,15)
QHLPPMZRYNQWML-UHFFFAOYSA-N
CSID:8760657, http://www.chemspider.com/Chemical-Structure.8760657.html (accessed 15:05, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.30 (Adapted Stein & Brown method) Melting Pt (deg C): 125.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-008 (Modified Grain method) Subcooled liquid VP: 5.39E-007 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): 7346 log Kow used: 0.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1646e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.171E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.75 (KowWin est) Log Kaw used: -12.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.921 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1654 Biowin2 (Non-Linear Model) : 0.9923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9966 (weeks ) Biowin4 (Primary Survey Model) : 3.9802 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3544 Biowin6 (MITI Non-Linear Model): 0.4220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7214 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.19E-005 Pa (5.39E-007 mm Hg) Log Koa (Koawin est ): 12.921 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0417 Octanol/air (Koa) model: 2.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.601 Mackay model : 0.77 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.3627 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.030 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.992E-004 L/mol-sec Kb Half-Life at pH 8: 31.412 years Kb Half-Life at pH 7: 314.117 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.75 (estimated) Volatilization from Water: Henry LC: 1.65E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.326E+010 hours (2.219E+009 days) Half-Life from Model Lake : 5.81E+011 hours (2.421E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.02e-006 6.06 1000 Water 36.3 360 1000 Soil 63.6 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 597 hr
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