Try beta.chemspider
- 1 of 1 defined stereocentres
Benzyl {4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butyl}carbamate
c1ccc(cc1)COC(=O)NCCCC[C@H]2C(=O)OC(=O)N2
InChI=1S/C15H18N2O5/c18-13-12(17-15(20)22-13)8-4-5-9-16-14(19)21-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,16,19)(H,17,20)/t12-/m0/s1
HLLIDIRDRPSCHN-LBPRGKRZSA-N
CSID:8124080, http://www.chemspider.com/Chemical-Structure.8124080.html (accessed 20:24, Apr 26, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.46 (Adapted Stein & Brown method) Melting Pt (deg C): 162.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-008 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 106 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 972.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.49E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.319E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -8.649 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8093 Biowin2 (Non-Linear Model) : 0.8127 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4975 (weeks-months) Biowin4 (Primary Survey Model) : 3.6043 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0471 Biowin6 (MITI Non-Linear Model): 0.0212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7132 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): 0.000211 Pa (1.58E-006 mm Hg) Log Koa (Koawin est ): 11.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 0.0256 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.34 Mackay model : 0.533 Octanol/air (Koa) model: 0.672 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.1342 E-12 cm3/molecule-sec Half-Life = 0.344 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.123 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 612.2 Log Koc: 2.787 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 = 1.128 (BCF = 13.42) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 5.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.867E+007 hours (7.777E+005 days) Half-Life from Model Lake : 2.036E+008 hours (8.484E+006 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 0.000769 8.24 1000 Water 17.5 900 1000 Soil 82.4 1.8e+003 1000 Sediment 0.114 8.1e+003 0 Persistence Time: 1.59e+003 hr
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