- 1 of 1 defined stereocentres
Diphenyl[(2S)-2-pyrrolidinyl]methanol
c1ccc(cc1)C(c2ccccc2)([C@@H]3CCCN3)O
InChI=1S/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2/t16-/m0/s1
OGCGXUGBDJGFFY-INIZCTEOSA-N
CSID:2007014, http://www.chemspider.com/Chemical-Structure.2007014.html (accessed 17:42, Dec 9, 2023)
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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.78 (Adapted Stein & Brown method) Melting Pt (deg C): 143.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-008 (Modified Grain method) Subcooled liquid VP: 4.83E-007 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): 692.2 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1715.1 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 : 4.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.459E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -9.777 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8530 Biowin2 (Non-Linear Model) : 0.9165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4956 (weeks-months) Biowin4 (Primary Survey Model) : 3.3818 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2131 Biowin6 (MITI Non-Linear Model): 0.0525 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1594 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): 6.44E-005 Pa (4.83E-007 mm Hg) Log Koa (Koawin est ): 12.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0466 Octanol/air (Koa) model: 1.31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.627 Mackay model : 0.788 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.3481 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.955 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6441 Log Koc: 3.809 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 = 1.575 (BCF = 37.58) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 4.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.279E+008 hours (9.494E+006 days) Half-Life from Model Lake : 2.486E+009 hours (1.036E+008 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 9.41e-005 1.91 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.266 8.1e+003 0 Persistence Time: 1.77e+003 hr
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