Try beta.chemspider
- 2 of 2 defined stereocentres
(4S,5S)-4-Isobutyl-5-(3,3,3-trichloropropyl)-1,3-oxazolidin-2-one
CC(C)CC1C(OC(=O)N1)CCC(Cl)(Cl)Cl
InChI=1S/C10H16Cl3NO2/c1-6(2)5-7-8(16-9(15)14-7)3-4-10(11,12)13/h6-8H,3-5H2,1-2H3,(H,14,15)/t7-,8-/m0/s1
JMQICEIUZFEZKV-YUMQZZPRSA-N
CSID:9121367, http://www.chemspider.com/Chemical-Structure.9121367.html (accessed 02:39, Jul 4, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.05 (Adapted Stein & Brown method) Melting Pt (deg C): 118.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-005 (Modified Grain method) Subcooled liquid VP: 0.0001 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): 2.421 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.279 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.867E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -6.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1716 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7830 (months ) Biowin4 (Primary Survey Model) : 3.1697 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0042 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2898 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): 0.0133 Pa (0.0001 mm Hg) Log Koa (Koawin est ): 10.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000225 Octanol/air (Koa) model: 0.0129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00806 Mackay model : 0.0177 Octanol/air (Koa) model: 0.509 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.4307 E-12 cm3/molecule-sec Half-Life = 0.340 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.084 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2206 Log Koc: 3.344 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 = 2.700 (BCF = 501.6) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 1.22E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.153E+004 hours (3397 days) Half-Life from Model Lake : 8.895E+005 hours (3.706E+004 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.0423 8.17 1000 Water 8.78 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 7.19 1.3e+004 0 Persistence Time: 2.65e+003 hr
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