Try beta.chemspider
- 4 of 4 defined stereocentres
(4aR,8aS,9S,9aS)-2-(2-Chloroethyl)-9-hydroxy-1-methyl-4a,7,8,8a,9,9a-hexahydro-3H-pyrrolo[1,2-a]indole-3,6(5H)-dione
O=C1C[C@H]2N3C(=O)C(\CCCl)=C(\C)[C@H]3[C@@H](O)[C@H]2CC1
InChI=1S/C14H18ClNO3/c1-7-9(4-5-15)14(19)16-11-6-8(17)2-3-10(11)13(18)12(7)16/h10-13,18H,2-6H2,1H3/t10-,11+,12-,13-/m0/s1
LSKWKCUUZBBJFE-RNJOBUHISA-N
CSID:10480861, http://www.chemspider.com/Chemical-Structure.10480861.html (accessed 03:05, 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) = 0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.13 (Adapted Stein & Brown method) Melting Pt (deg C): 186.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-010 (Modified Grain method) Subcooled liquid VP: 8.51E-009 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): 1.278e+004 log Kow used: 0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36599 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.025E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.09 (KowWin est) Log Kaw used: -13.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8768 Biowin2 (Non-Linear Model) : 0.6184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4822 (weeks-months) Biowin4 (Primary Survey Model) : 3.6504 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4828 Biowin6 (MITI Non-Linear Model): 0.0751 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2354 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): 1.13E-006 Pa (8.51E-009 mm Hg) Log Koa (Koawin est ): 14.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64 Octanol/air (Koa) model: 29.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.0640 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.441 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 41.02 Log Koc: 1.613 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: 0.09 (estimated) Volatilization from Water: Henry LC: 2.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.914E+012 hours (1.631E+011 days) Half-Life from Model Lake : 4.27E+013 hours (1.779E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.61e-007 0.478 1000 Water 45.6 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 984 hr
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