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- 2 of 2 defined stereocentres
2-Methyl-2-propanyl {(1R)-1-[(2S)-2-oxiranyl]-2-phenylethyl}carbamate
CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)[C@H]2CO2
InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t12-,13-/m1/s1
NVPOUMXZERMIJK-CHWSQXEVSA-N
CSID:9577711, http://www.chemspider.com/Chemical-Structure.9577711.html (accessed 23:45, May 9, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.64 (Adapted Stein & Brown method) Melting Pt (deg C): 101.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.89E-005 (Modified Grain method) Subcooled liquid VP: 0.000273 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): 56.48 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 205.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.000E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -8.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3532 Biowin2 (Non-Linear Model) : 0.0760 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2969 (weeks-months) Biowin4 (Primary Survey Model) : 3.4346 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0776 Biowin6 (MITI Non-Linear Model): 0.0214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6213 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): 0.0364 Pa (0.000273 mm Hg) Log Koa (Koawin est ): 11.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E-005 Octanol/air (Koa) model: 0.122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00297 Mackay model : 0.00655 Octanol/air (Koa) model: 0.907 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7067 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.048 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00476 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 917.9 Log Koc: 2.963 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 = 1.597 (BCF = 39.53) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 4.72E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.013E+007 hours (8.387E+005 days) Half-Life from Model Lake : 2.196E+008 hours (9.15E+006 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 0.000363 8.1 1000 Water 12.9 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.282 8.1e+003 0 Persistence Time: 1.77e+003 hr
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