Try beta.chemspider
- Double-bond stereo
4-(4-Chlorophenyl)-1-[(3E)-4-(3-isopropoxyphenyl)-4-(3-pyridinyl)-3-buten-1-yl]-4-piperidinol
Clc1ccc(cc1)C4(O)CCN(CC/C=C(\c2cccc(OC(C)C)c2)c3cccnc3)CC4
InChI=1S/C29H33ClN2O2/c1-22(2)34-27-8-3-6-23(20-27)28(24-7-4-16-31-21-24)9-5-17-32-18-14-29(33,15-19-32)25-10-12-26(30)13-11-25/h3-4,6-13,16,20-22,33H,5,14-15,17-19H2,1-2H3/b28-9+
RBXGOYBBBREGAB-HIUVJMHLSA-N
CSID:8002041, http://www.chemspider.com/Chemical-Structure.8002041.html (accessed 23:30, Apr 24, 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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.53 (Adapted Stein & Brown method) Melting Pt (deg C): 245.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.01E-015 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 0.09265 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0238 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 : 3.93E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.394E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -14.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0738 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1991 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6111 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3237 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1279 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): 1.65E-010 Pa (1.24E-012 mm Hg) Log Koa (Koawin est ): 20.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+004 Octanol/air (Koa) model: 1.21E+008 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 = 229.3510 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min 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 : 6.646E+006 Log Koc: 6.823 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 = 3.847 (BCF = 7027) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 3.93E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.254E+013 hours (1.356E+012 days) Half-Life from Model Lake : 3.55E+014 hours (1.479E+013 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 4.73e-005 0.146 1000 Water 1.35 4.32e+003 1000 Soil 61.6 8.64e+003 1000 Sediment 37.1 3.89e+004 0 Persistence Time: 1.23e+004 hr
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