Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(1R,2S,3S,5S)-3-(4-Chlorophenyl)-8-methyl-2-[(E)-2-phenylvinyl]-8-azabicyclo[3.2.1]octane
Clc1ccc(cc1)[C@H]4C[C@H]2N(C)[C@H](CC2)[C@H]4\C=C\c3ccccc3
InChI=1S/C22H24ClN/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17/h2-11,13,19-22H,12,14-15H2,1H3/b13-7+/t19-,20-,21+,22+/m0/s1
VQILFFVIWGYQHG-RJAQXZIFSA-N
CSID:8535184, http://www.chemspider.com/Chemical-Structure.8535184.html (accessed 06:11, Jun 1, 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) = 6.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.87 (Adapted Stein & Brown method) Melting Pt (deg C): 161.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.7E-008 (Modified Grain method) Subcooled liquid VP: 2.43E-006 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): 0.2268 log Kow used: 6.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028498 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.902E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.46 (KowWin est) Log Kaw used: -5.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.836 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3818 Biowin2 (Non-Linear Model) : 0.0253 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9382 (months ) Biowin4 (Primary Survey Model) : 2.8433 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1983 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8314 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): 0.000324 Pa (2.43E-006 mm Hg) Log Koa (Koawin est ): 11.836 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00926 Octanol/air (Koa) model: 0.168 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.251 Mackay model : 0.426 Octanol/air (Koa) model: 0.931 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.1789 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 118.7789 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.154 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.081 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.039E+006 Log Koc: 6.483 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 = 4.275 (BCF = 1.882e+004) log Kow used: 6.46 (estimated) Volatilization from Water: Henry LC: 1.03E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.045E+004 hours (435.4 days) Half-Life from Model Lake : 1.142E+005 hours (4757 days) Removal In Wastewater Treatment: Total removal: 93.38 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.60 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 0.015 1.47 1000 Water 1.99 1.44e+003 1000 Soil 33.3 2.88e+003 1000 Sediment 64.7 1.3e+004 0 Persistence Time: 4.35e+003 hr
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