Try beta.chemspider
- 1 of 1 defined stereocentres
2-({(2S)-2-[Hydroxy(diphenyl)methyl]-1-pyrrolidinyl}methyl)-4,6-bis(2-methyl-2-propanyl)phenol
Oc1c(cc(cc1CN2[C@@H](CCC2)C(O)(c3ccccc3)c4ccccc4)C(C)(C)C)C(C)(C)C
InChI=1S/C32H41NO2/c1-30(2,3)26-20-23(29(34)27(21-26)31(4,5)6)22-33-19-13-18-28(33)32(35,24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,20-21,28,34-35H,13,18-19,22H2,1-6H3/t28-/m0/s1
WMWDNPFWLHTXGM-NDEPHWFRSA-N
CSID:9549768, http://www.chemspider.com/Chemical-Structure.9549768.html (accessed 18:22, May 16, 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) = 8.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.25 (Adapted Stein & Brown method) Melting Pt (deg C): 244.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.59E-015 (Modified Grain method) Subcooled liquid VP: 1.36E-012 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): 0.004078 log Kow used: 8.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.508E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.21 (KowWin est) Log Kaw used: -13.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1379 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3660 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4684 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3919 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6749 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): 1.81E-010 Pa (1.36E-012 mm Hg) Log Koa (Koawin est ): 21.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+004 Octanol/air (Koa) model: 1.94E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.3677 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.786 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.898E+007 Log Koc: 7.462 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 = 2.699 (BCF = 500.2) log Kow used: 8.21 (estimated) Volatilization from Water: Henry LC: 5.03E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.528E+012 hours (1.053E+011 days) Half-Life from Model Lake : 2.758E+013 hours (1.149E+012 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.000457 1.57 1000 Water 0.601 4.32e+003 1000 Soil 51.8 8.64e+003 1000 Sediment 47.6 3.89e+004 0 Persistence Time: 1.46e+004 hr
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