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- 1 of 1 defined stereocentres
Bis(3,5-dimethylphenyl)[(2S)-2-pyrrolidinyl]methanol
CC1=CC(=CC(=C1)C([C@@H]2CCCN2)(C3=CC(=CC(=C3)C)C)O)C
InChI=1S/C21H27NO/c1-14-8-15(2)11-18(10-14)21(23,20-6-5-7-22-20)19-12-16(3)9-17(4)13-19/h8-13,20,22-23H,5-7H2,1-4H3/t20-/m0/s1
MXIOBZPVLNQGIU-FQEVSTJZSA-N
CSID:9791292, http://www.chemspider.com/Chemical-Structure.9791292.html (accessed 06:37, May 13, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.17 (Adapted Stein & Brown method) Melting Pt (deg C): 178.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.33E-010 (Modified Grain method) Subcooled liquid VP: 2.07E-008 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): 4.457 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.586 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.07E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.869E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -9.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7888 Biowin2 (Non-Linear Model) : 0.5768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0282 (months ) Biowin4 (Primary Survey Model) : 3.0170 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1792 Biowin6 (MITI Non-Linear Model): 0.0227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7011 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): 2.76E-006 Pa (2.07E-008 mm Hg) Log Koa (Koawin est ): 14.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09 Octanol/air (Koa) model: 136 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.8537 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.694 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.432E+004 Log Koc: 4.647 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 = 3.261 (BCF = 1822) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 6.07E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.697E+008 hours (7.07E+006 days) Half-Life from Model Lake : 1.851E+009 hours (7.713E+007 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.00113 1.39 1000 Water 5.68 1.44e+003 1000 Soil 70.8 2.88e+003 1000 Sediment 23.5 1.3e+004 0 Persistence Time: 3.6e+003 hr
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