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- Double-bond stereo
- 4 of 4 defined stereocentres
(3R,3aS,7R,7aS)-2-Benzyl-3-{2-methoxy-5-[(1E)-1-octen-1-yl]phenyl}-7-methyl-2,3,3a,6,7,7a-hexahydro-1H-isoindol-1-one
CCCCCC/C=C/c1ccc(c(c1)[C@H]2[C@H]3C=CC[C@H]([C@@H]3C(=O)N2Cc4ccccc4)C)OC
InChI=1S/C31H39NO2/c1-4-5-6-7-8-10-15-24-19-20-28(34-3)27(21-24)30-26-18-13-14-23(2)29(26)31(33)32(30)22-25-16-11-9-12-17-25/h9-13,15-21,23,26,29-30H,4-8,14,22H2,1-3H3/b15-10+/t23-,26+,29+,30-/m1/s1
FZMDQOANFAKWNL-MGIBHPDQSA-N
CSID:20577653, http://www.chemspider.com/Chemical-Structure.20577653.html (accessed 19:39, May 14, 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) = 8.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.22 (Adapted Stein & Brown method) Melting Pt (deg C): 250.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.62E-013 (Modified Grain method) Subcooled liquid VP: 2.41E-010 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): 5.442e-005 log Kow used: 8.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8244e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.538E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.65 (KowWin est) Log Kaw used: -8.579 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1082 Biowin2 (Non-Linear Model) : 0.9939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3958 (weeks-months) Biowin4 (Primary Survey Model) : 3.7440 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0029 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7955 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): 3.21E-008 Pa (2.41E-010 mm Hg) Log Koa (Koawin est ): 17.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 93.4 Octanol/air (Koa) model: 4.16E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.5853 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 200.1853 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.666 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.641 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.825001 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 33.650002 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.025 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.817 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.828E+007 Log Koc: 7.765 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 = 2.546 (BCF = 352) log Kow used: 8.65 (estimated) Volatilization from Water: Henry LC: 6.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.942E+007 hours (8.091E+005 days) Half-Life from Model Lake : 2.118E+008 hours (8.827E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0086 0.58 1000 Water 1.9 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.12e+003 hr
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