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N-[2-(Difluoromethoxy)benzyl]-2-(diphenylmethyl)quinuclidin-3-amine
FC(F)Oc1ccccc1CNC2C(N3CCC2CC3)C(c4ccccc4)c5ccccc5
InChI=1S/C28H30F2N2O/c29-28(30)33-24-14-8-7-13-23(24)19-31-26-22-15-17-32(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-28,31H,15-19H2
YUWSYCUPHYGVSA-UHFFFAOYSA-N
CSID:7979476, http://www.chemspider.com/Chemical-Structure.7979476.html (accessed 21:02, Apr 23, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.14 (Adapted Stein & Brown method) Melting Pt (deg C): 216.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-010 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 0.1128 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.032973 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.15E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.587E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -10.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9253 Biowin2 (Non-Linear Model) : 0.8754 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8886 (months ) Biowin4 (Primary Survey Model) : 2.9742 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3287 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3994 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): 2.15E-006 Pa (1.61E-008 mm Hg) Log Koa (Koawin est ): 16.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4 Octanol/air (Koa) model: 7.71E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.0233 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.995 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.439E+007 Log Koc: 7.975 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 = 3.933 (BCF = 8566) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 8.15E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.521E+009 hours (6.34E+007 days) Half-Life from Model Lake : 1.66E+010 hours (6.916E+008 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 0.000167 1.99 1000 Water 2.35 1.44e+003 1000 Soil 49.9 2.88e+003 1000 Sediment 47.7 1.3e+004 0 Persistence Time: 5.25e+003 hr
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