Try beta.chemspider
- 4 of 4 defined stereocentres
Cyclobutyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC4CCC4)N3C
InChI=1S/C20H27NO2/c1-13-6-8-14(9-7-13)17-12-15-10-11-18(21(15)2)19(17)20(22)23-16-4-3-5-16/h6-9,15-19H,3-5,10-12H2,1-2H3/t15-,17+,18+,19-/m0/s1
LBLVIDUIWXYVNG-AITUJVMLSA-N
CSID:8148473, http://www.chemspider.com/Chemical-Structure.8148473.html (accessed 10:39, Apr 24, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.07 (Adapted Stein & Brown method) Melting Pt (deg C): 143.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.64E-007 (Modified Grain method) Subcooled liquid VP: 1.37E-005 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): 9.785 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9077 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 : 6.41E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.642E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -6.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6766 Biowin2 (Non-Linear Model) : 0.8276 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2422 (months ) Biowin4 (Primary Survey Model) : 3.1994 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2717 Biowin6 (MITI Non-Linear Model): 0.0499 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5436 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): 0.00183 Pa (1.37E-005 mm Hg) Log Koa (Koawin est ): 11.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00164 Octanol/air (Koa) model: 0.0492 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.056 Mackay model : 0.116 Octanol/air (Koa) model: 0.797 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.0333 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.212 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.252E+004 Log Koc: 4.860 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.080E-006 L/mol-sec Kb Half-Life at pH 8: 7131.684 years Kb Half-Life at pH 7: 7.132E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.932 (BCF = 854.2) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 6.41E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.617E+005 hours (6738 days) Half-Life from Model Lake : 1.764E+006 hours (7.351E+004 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.0223 4.42 1000 Water 7.91 1.44e+003 1000 Soil 79.1 2.88e+003 1000 Sediment 12.9 1.3e+004 0 Persistence Time: 2.82e+003 hr
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