- 1 of 1 defined stereocentres
Benzyl [(2S)-1-oxo-3-phenyl-2-propanyl]carbamate
C1=CC=C(C=C1)C[C@@H](C=O)NC(=O)OCC2=CC=CC=C2
InChI=1S/C17H17NO3/c19-12-16(11-14-7-3-1-4-8-14)18-17(20)21-13-15-9-5-2-6-10-15/h1-10,12,16H,11,13H2,(H,18,20)/t16-/m0/s1
HZDPJHOWPIVWMR-INIZCTEOSA-N
CSID:5384085, http://www.chemspider.com/Chemical-Structure.5384085.html (accessed 04:57, Mar 29, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.96 (Adapted Stein & Brown method) Melting Pt (deg C): 140.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.01E-007 (Modified Grain method) Subcooled liquid VP: 8.81E-006 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): 63.47 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.530E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -9.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2877 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5178 (weeks-months) Biowin4 (Primary Survey Model) : 3.7705 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1573 Biowin6 (MITI Non-Linear Model): 0.1626 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1457 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): 0.00117 Pa (8.81E-006 mm Hg) Log Koa (Koawin est ): 12.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00255 Octanol/air (Koa) model: 0.269 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0845 Mackay model : 0.17 Octanol/air (Koa) model: 0.956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.6983 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.347 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5468 Log Koc: 3.738 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 = 1.449 (BCF = 28.1) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 1.38E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.141E+007 hours (2.976E+006 days) Half-Life from Model Lake : 7.791E+008 hours (3.246E+007 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 0.00012 4.69 1000 Water 13.8 900 1000 Soil 86 1.8e+003 1000 Sediment 0.2 8.1e+003 0 Persistence Time: 1.74e+003 hr
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