Try beta.chemspider
- 2 of 2 defined stereocentres
(3aS,8aS)-3a,8-Dimethyl-3,3a,8,8a-tetrahydro-2H-furo[2,3-b]indol-5-yl methylcarbamate
C[C@@]12CCO[C@@H]1N(c3c2cc(cc3)OC(=O)NC)C
InChI=1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14-/m0/s1
LXTKNVLLWOLCOV-JSGCOSHPSA-N
CSID:390640, http://www.chemspider.com/Chemical-Structure.390640.html (accessed 22:26, Apr 28, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.31 (Adapted Stein & Brown method) Melting Pt (deg C): 129.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-005 (Modified Grain method) MP (exp database): 124.5 deg C Subcooled liquid VP: 0.00011 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): 470.4 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8194.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.218E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -9.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0343 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0972 (months ) Biowin4 (Primary Survey Model) : 3.2117 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0497 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5558 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): 0.0147 Pa (0.00011 mm Hg) Log Koa (Koawin est ): 11.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000205 Octanol/air (Koa) model: 0.0859 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00733 Mackay model : 0.0161 Octanol/air (Koa) model: 0.873 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.7974 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.652 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.57 Log Koc: 1.024 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.216E-002 L/mol-sec Kb Half-Life at pH 8: 1.806 years Kb Half-Life at pH 7: 18.059 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.772 (BCF = 5.918) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 5.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.669E+008 hours (6.956E+006 days) Half-Life from Model Lake : 1.821E+009 hours (7.588E+007 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 4.31e-005 1.3 1000 Water 25.2 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.81e+003 hr
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