- 2 of 2 defined stereocentres
2-Methyl-2-propanyl {(1S)-2-[4-(benzyloxy)phenyl]-1-[(2S)-2-oxiranyl]ethyl}carbamate
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)OCc2ccccc2)[C@H]3CO3
InChI=1S/C22H27NO4/c1-22(2,3)27-21(24)23-19(20-15-26-20)13-16-9-11-18(12-10-16)25-14-17-7-5-4-6-8-17/h4-12,19-20H,13-15H2,1-3H3,(H,23,24)/t19-,20+/m0/s1
WKKSCOKVTJQVPD-VQTJNVASSA-N
CSID:2042527, http://www.chemspider.com/Chemical-Structure.2042527.html (accessed 05:13, Apr 20, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.73 (Adapted Stein & Brown method) Melting Pt (deg C): 172.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-008 (Modified Grain method) Subcooled liquid VP: 6.64E-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): 0.397 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.412E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -11.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.806 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4346 Biowin2 (Non-Linear Model) : 0.1472 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0042 (months ) Biowin4 (Primary Survey Model) : 3.3586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2209 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8323 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): 8.85E-005 Pa (6.64E-007 mm Hg) Log Koa (Koawin est ): 15.806 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0339 Octanol/air (Koa) model: 1.57E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.55 Mackay model : 0.731 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.6028 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.018 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.64 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.628E+004 Log Koc: 4.420 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Total Ka (acid-catalyzed) at 25 deg C : 5.177E-002 L/mol-sec Ka Half-Life at pH 7: 4.242 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.974 (BCF = 942.3) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 2.25E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.002E+009 hours (2.084E+008 days) Half-Life from Model Lake : 5.456E+010 hours (2.273E+009 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 2.42e-006 4.04 1000 Water 6.96 1.44e+003 1000 Soil 80.3 2.88e+003 1000 Sediment 12.8 1.3e+004 0 Persistence Time: 3.27e+003 hr
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