- 2 of 5 defined stereocentres
(6R,7R)-4-(Dimethylamino)-6,7-bis(4-methoxyphenyl)bicyclo[2.2.2]octan-2-ol
OC4CC3(N(C)C)C[C@@H](c1ccc(OC)cc1)C4[C@H](c2ccc(OC)cc2)C3
InChI=1S/C24H31NO3/c1-25(2)24-13-20(16-5-9-18(27-3)10-6-16)23(22(26)15-24)21(14-24)17-7-11-19(28-4)12-8-17/h5-12,20-23,26H,13-15H2,1-4H3/t20-,21-,22?,23?,24?/m0/s1
ZKWMIFWZIBHEBK-QPWKYFNHSA-N
CSID:9328356, http://www.chemspider.com/Chemical-Structure.9328356.html (accessed 04:12, Apr 19, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.84 (Adapted Stein & Brown method) Melting Pt (deg C): 199.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-011 (Modified Grain method) Subcooled liquid VP: 1.09E-009 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): 4.626 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2794 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.704E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -11.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7086 Biowin2 (Non-Linear Model) : 0.6020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7832 (months ) Biowin4 (Primary Survey Model) : 3.0025 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2435 Biowin6 (MITI Non-Linear Model): 0.0368 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6098 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): 1.45E-007 Pa (1.09E-009 mm Hg) Log Koa (Koawin est ): 16.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.6 Octanol/air (Koa) model: 5.82E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.0754 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.879 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8118 Log Koc: 3.909 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 = 2.855 (BCF = 716.2) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 4.3E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.66E+010 hours (1.108E+009 days) Half-Life from Model Lake : 2.901E+011 hours (1.209E+010 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.000199 1.76 1000 Water 7.41 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 9.65 1.3e+004 0 Persistence Time: 3.15e+003 hr
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