- Double-bond stereo
- 1 of 1 defined stereocentres
(4S)-4-Benzyl-3-[(2E)-2-butenoyl]-1,3-oxazolidin-2-one
C/C=C/C(=O)N1[C@H](COC1=O)Cc2ccccc2
InChI=1S/C14H15NO3/c1-2-6-13(16)15-12(10-18-14(15)17)9-11-7-4-3-5-8-11/h2-8,12H,9-10H2,1H3/b6-2+/t12-/m0/s1
UTZAFVPPWUIPBH-QSLRECBCSA-N
CSID:4642909, http://www.chemspider.com/Chemical-Structure.4642909.html (accessed 03:41, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.27 (Adapted Stein & Brown method) Melting Pt (deg C): 159.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.83E-008 (Modified Grain method) Subcooled liquid VP: 1.9E-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): 144.9 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.075 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.744E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -6.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8135 Biowin2 (Non-Linear Model) : 0.8701 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6043 (weeks-months) Biowin4 (Primary Survey Model) : 3.4302 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0128 Biowin6 (MITI Non-Linear Model): 0.0199 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1481 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): 0.000253 Pa (1.9E-006 mm Hg) Log Koa (Koawin est ): 8.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0118 Octanol/air (Koa) model: 0.000144 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.3 Mackay model : 0.486 Octanol/air (Koa) model: 0.0114 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.8006 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 42.4606 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.225 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.023 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1993 Log Koc: 3.299 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 = 1.319 (BCF = 20.84) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 1.74E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.27E+004 hours (2196 days) Half-Life from Model Lake : 5.75E+005 hours (2.396E+004 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 0.111 5.69 1000 Water 17.9 900 1000 Soil 81.8 1.8e+003 1000 Sediment 0.184 8.1e+003 0 Persistence Time: 1.28e+003 hr
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