Try beta.chemspider
- 4 of 4 defined stereocentres
(2S,4aS,5R,8aR)-5-Methyl-1-phenyl-2-propyldecahydro-2-quinolinecarbonitrile
N#C[C@]3(N(c1ccccc1)[C@@H]2CCC[C@H]([C@@H]2CC3)C)CCC
InChI=1S/C20H28N2/c1-3-13-20(15-21)14-12-18-16(2)8-7-11-19(18)22(20)17-9-5-4-6-10-17/h4-6,9-10,16,18-19H,3,7-8,11-14H2,1-2H3/t16-,18+,19-,20+/m1/s1
PFWWNVAVLWSWFI-MDNKFWRPSA-N
CSID:9555851, http://www.chemspider.com/Chemical-Structure.9555851.html (accessed 01:41, Jul 4, 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) = 6.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.42 (Adapted Stein & Brown method) Melting Pt (deg C): 152.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-007 (Modified Grain method) Subcooled liquid VP: 6.49E-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): 0.0239 log Kow used: 6.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.304E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.40 (KowWin est) Log Kaw used: -5.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6523 Biowin2 (Non-Linear Model) : 0.7852 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0167 (months ) Biowin4 (Primary Survey Model) : 2.9183 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1613 Biowin6 (MITI Non-Linear Model): 0.0190 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4208 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): 0.000865 Pa (6.49E-006 mm Hg) Log Koa (Koawin est ): 11.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00347 Octanol/air (Koa) model: 0.0966 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.111 Mackay model : 0.217 Octanol/air (Koa) model: 0.885 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.3573 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.674 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.744E+004 Log Koc: 4.573 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 = 4.229 (BCF = 1.693e+004) log Kow used: 6.40 (estimated) Volatilization from Water: Henry LC: 1.56E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6464 hours (269.3 days) Half-Life from Model Lake : 7.066E+004 hours (2944 days) Removal In Wastewater Treatment: Total removal: 93.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.51 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 0.0144 1.35 1000 Water 2.09 1.44e+003 1000 Soil 33.4 2.88e+003 1000 Sediment 64.5 1.3e+004 0 Persistence Time: 4.28e+003 hr
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