Try beta.chemspider
- 3 of 3 defined stereocentres
(3R,3aR,7aR)-2-Benzyl-3-[4'-(dimethylamino)-4-methoxy-3-biphenylyl]-7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-isoindol-1-one
C[C@@]12CCC=C[C@H]1[C@@H](N(C2=O)Cc3ccccc3)c4cc(ccc4OC)c5ccc(cc5)N(C)C
InChI=1S/C31H34N2O2/c1-31-19-9-8-12-27(31)29(33(30(31)34)21-22-10-6-5-7-11-22)26-20-24(15-18-28(26)35-4)23-13-16-25(17-14-23)32(2)3/h5-8,10-18,20,27,29H,9,19,21H2,1-4H3/t27-,29-,31+/m0/s1
ZWRXWRJMTZOPCG-DEDOGFMKSA-N
CSID:17220175, http://www.chemspider.com/Chemical-Structure.17220175.html (accessed 02:45, May 22, 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) = 6.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.77 (Adapted Stein & Brown method) Melting Pt (deg C): 265.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.37E-014 (Modified Grain method) Subcooled liquid VP: 3.22E-011 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): 0.001621 log Kow used: 6.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00098921 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.792E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.86 (KowWin est) Log Kaw used: -12.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6064 Biowin2 (Non-Linear Model) : 0.3047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6107 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0205 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2723 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5300 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): 4.29E-009 Pa (3.22E-011 mm Hg) Log Koa (Koawin est ): 18.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 699 Octanol/air (Koa) model: 1.83E+006 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 = 296.9656 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.933 Min Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs 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 : 7.785E+006 Log Koc: 6.891 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 = 4.582 (BCF = 3.819e+004) log Kow used: 6.86 (estimated) Volatilization from Water: Henry LC: 2.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.314E+010 hours (2.214E+009 days) Half-Life from Model Lake : 5.797E+011 hours (2.415E+010 days) Removal In Wastewater Treatment: Total removal: 93.77 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.00 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 0.000766 0.531 1000 Water 0.748 4.32e+003 1000 Soil 49.7 8.64e+003 1000 Sediment 49.5 3.89e+004 0 Persistence Time: 1.29e+004 hr
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