Try beta.chemspider
- 3 of 3 defined stereocentres
(4S,5S)-4-Hydroxy-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]-2-pyrrolidinone
C[C@H](C(Cl)(Cl)Cl)C[C@@H]1NC(=O)[C@@]([C@@H]1O)(C)C
InChI=1S/C10H16Cl3NO2/c1-5(10(11,12)13)4-6-7(15)9(2,3)8(16)14-6/h5-7,15H,4H2,1-3H3,(H,14,16)/t5-,6-,7+/m0/s1
WXVMITZTZFBSBV-LYFYHCNISA-N
CSID:10233483, http://www.chemspider.com/Chemical-Structure.10233483.html (accessed 02:22, 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) = 2.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.23 (Adapted Stein & Brown method) Melting Pt (deg C): 157.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-008 (Modified Grain method) Subcooled liquid VP: 3.58E-007 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): 193.4 log Kow used: 2.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4235 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.122E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.19 (KowWin est) Log Kaw used: -11.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2770 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7234 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1575 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3047 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6111 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): 4.77E-005 Pa (3.58E-007 mm Hg) Log Koa (Koawin est ): 13.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0628 Octanol/air (Koa) model: 7.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.694 Mackay model : 0.834 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.9931 E-12 cm3/molecule-sec Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.470 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 84.15 Log Koc: 1.925 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 = 0.985 (BCF = 9.66) log Kow used: 2.19 (estimated) Volatilization from Water: Henry LC: 1.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.894E+009 hours (3.289E+008 days) Half-Life from Model Lake : 8.612E+010 hours (3.588E+009 days) Removal In Wastewater Treatment: Total removal: 2.46 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.37 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 1.82e-006 6.94 1000 Water 18.5 4.32e+003 1000 Soil 81.4 8.64e+003 1000 Sediment 0.0971 3.89e+004 0 Persistence Time: 3.58e+003 hr
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