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4'-Cyano-4-biphenylyl 4-butylcyclohexanecarboxylate
CCCCC1CCC(CC1)C(=O)Oc2ccc(cc2)c3ccc(cc3)C#N
InChI=1S/C24H27NO2/c1-2-3-4-18-5-11-22(12-6-18)24(26)27-23-15-13-21(14-16-23)20-9-7-19(17-25)8-10-20/h7-10,13-16,18,22H,2-6,11-12H2,1H3
UPZWPROWEKXOLJ-UHFFFAOYSA-N
CSID:2349608, http://www.chemspider.com/Chemical-Structure.2349608.html (accessed 01:44, Apr 27, 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) = 7.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.14 (Adapted Stein & Brown method) Melting Pt (deg C): 191.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-009 (Modified Grain method) Subcooled liquid VP: 5.8E-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): 0.002674 log Kow used: 7.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00079097 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.832E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.06 (KowWin est) Log Kaw used: -4.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1651 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7565 (weeks ) Biowin4 (Primary Survey Model) : 3.7590 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3703 Biowin6 (MITI Non-Linear Model): 0.0933 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4760 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): 7.73E-006 Pa (5.8E-008 mm Hg) Log Koa (Koawin est ): 12.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.388 Octanol/air (Koa) model: 0.254 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.969 Octanol/air (Koa) model: 0.953 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7456 E-12 cm3/molecule-sec Half-Life = 0.639 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.665 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.033E+005 Log Koc: 5.606 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.202E-001 L/mol-sec Kb Half-Life at pH 8: 66.755 days Kb Half-Life at pH 7: 1.828 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.726 (BCF = 5.321e+004) log Kow used: 7.06 (estimated) Volatilization from Water: Henry LC: 2.72E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4094 hours (170.6 days) Half-Life from Model Lake : 4.483E+004 hours (1868 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 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 0.295 15.3 1000 Water 3.85 360 1000 Soil 33.9 720 1000 Sediment 62 3.24e+003 0 Persistence Time: 1.34e+003 hr
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