Try beta.chemspider
2-(3,4-Dichlorophenyl)-3-(isopropylamino)bicyclo[2.2.2]octan-2-ol
CC(C)NC1C2CCC(C1(c3ccc(c(c3)Cl)Cl)O)CC2
InChI=1S/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3
MQILJMOEUMZBHK-UHFFFAOYSA-N
CSID:264471, http://www.chemspider.com/Chemical-Structure.264471.html (accessed 08:17, Jun 17, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.74 (Adapted Stein & Brown method) Melting Pt (deg C): 145.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-008 (Modified Grain method) Subcooled liquid VP: 2.83E-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): 10.35 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.012 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 : 6.71E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.095E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -8.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1963 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8728 (months ) Biowin4 (Primary Survey Model) : 2.9333 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0602 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0984 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): 3.77E-005 Pa (2.83E-007 mm Hg) Log Koa (Koawin est ): 13.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0795 Octanol/air (Koa) model: 3.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.742 Mackay model : 0.864 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 187.1426 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.686 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2723 Log Koc: 3.435 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 = 2.830 (BCF = 676.4) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 6.71E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.581E+007 hours (6.587E+005 days) Half-Life from Model Lake : 1.725E+008 hours (7.186E+006 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.00124 1.37 1000 Water 7.63 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 9.07 1.3e+004 0 Persistence Time: 3.06e+003 hr
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