- 1 of 1 defined stereocentres
(2R)-1-(Ethylamino)-1-oxo-2-propanyl phenylcarbamate
CCNC(=O)[C@@H](C)OC(=O)Nc1ccccc1
InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1
AMRQXHFXNZFDCH-SECBINFHSA-N
CSID:133997, http://www.chemspider.com/Chemical-Structure.133997.html (accessed 06:45, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.23 (Adapted Stein & Brown method) Melting Pt (deg C): 147.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-006 (Modified Grain method) MP (exp database): 119 deg C Subcooled liquid VP: 1.21E-005 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): 1138 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 3500 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6058.5 mg/L Wat Sol (Exper. database match) = 3500.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.879E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -8.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0528 Biowin2 (Non-Linear Model) : 0.9943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5981 (weeks-months) Biowin4 (Primary Survey Model) : 3.9108 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1330 Biowin6 (MITI Non-Linear Model): 0.1170 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2898 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): 0.00161 Pa (1.21E-005 mm Hg) Log Koa (Koawin est ): 9.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00186 Octanol/air (Koa) model: 0.00178 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0629 Mackay model : 0.129 Octanol/air (Koa) model: 0.125 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.6690 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.151 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 161.9 Log Koc: 2.209 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec Kb Half-Life at pH 8: 83.944 years Kb Half-Life at pH 7: 839.445 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.556 (BCF = 3.6) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 1.44E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.25E+006 hours (2.604E+005 days) Half-Life from Model Lake : 6.818E+007 hours (2.841E+006 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.00163 4.3 1000 Water 30.4 900 1000 Soil 69.5 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.24e+003 hr
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