Try beta.chemspider
- 1 of 2 defined stereocentres
(3aS)-3a,8-Dimethyl-1-(2-phenylethyl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl (4-isopropylphenyl)carbamate
CC(C)C1=CC=C(C=C1)NC(=O)OC2=CC3=C(C=C2)N(C4[C@]3(CCN4CCC5=CC=CC=C5)C)C
InChI=1S/C30H35N3O2/c1-21(2)23-10-12-24(13-11-23)31-29(34)35-25-14-15-27-26(20-25)30(3)17-19-33(28(30)32(27)4)18-16-22-8-6-5-7-9-22/h5-15,20-21,28H,16-19H2,1-4H3,(H,31,34)/t28?,30-/m0/s1
WKDFOVDLOVYRAJ-TXDWVUBVSA-N
CSID:9560758, http://www.chemspider.com/Chemical-Structure.9560758.html (accessed 06:17, Jun 13, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.45 (Adapted Stein & Brown method) Melting Pt (deg C): 238.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.21E-012 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 0.2288 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.407E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -10.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2465 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2652 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5022 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7005 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2051 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): 1.4E-007 Pa (1.05E-009 mm Hg) Log Koa (Koawin est ): 15.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.4 Octanol/air (Koa) model: 899 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 480.9543 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.012 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.563E+006 Log Koc: 6.817 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.033E-001 L/mol-sec Kb Half-Life at pH 8: 13.298 days Kb Half-Life at pH 7: 132.979 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.535 (BCF = 3430) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 2.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.013E+008 hours (2.506E+007 days) Half-Life from Model Lake : 6.56E+009 hours (2.733E+008 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.00172 0.524 1000 Water 2.38 4.32e+003 1000 Soil 64.9 8.64e+003 1000 Sediment 32.7 3.89e+004 0 Persistence Time: 8.7e+003 hr
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