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- 1 of 1 defined stereocentres
Benzyl [(3R)-2-oxotetrahydro-3-furanyl]carbamate
c1ccc(cc1)COC(=O)N[C@@H]2CCOC2=O
InChI=1S/C12H13NO4/c14-11-10(6-7-16-11)13-12(15)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)/t10-/m1/s1
FKWDZIFOVOUDAG-SNVBAGLBSA-N
CSID:428543, http://www.chemspider.com/Chemical-Structure.428543.html (accessed 05:40, Jun 18, 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.00 (Adapted Stein & Brown method) Melting Pt (deg C): 119.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-006 (Modified Grain method) Subcooled liquid VP: 2.99E-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): 4388 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2017.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.412E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -8.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0174 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7948 (weeks ) Biowin4 (Primary Survey Model) : 3.9358 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3498 Biowin6 (MITI Non-Linear Model): 0.3588 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5411 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): 0.00399 Pa (2.99E-005 mm Hg) Log Koa (Koawin est ): 9.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000753 Octanol/air (Koa) model: 0.000274 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0265 Mackay model : 0.0568 Octanol/air (Koa) model: 0.0215 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.6597 E-12 cm3/molecule-sec Half-Life = 0.606 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.268 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0416 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 358.3 Log Koc: 2.554 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.95 (estimated) Volatilization from Water: Henry LC: 1.95E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.605E+006 hours (1.919E+005 days) Half-Life from Model Lake : 5.024E+007 hours (2.093E+006 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00451 14.5 1000 Water 35 360 1000 Soil 64.9 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 606 hr
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