- 2 of 2 defined stereocentres
4-Cyanophenyl trans-4-pentylcyclohexanecarboxylate
CCCCC[C@H]1CC[C@@H](CC1)C(=O)Oc2ccc(cc2)C#N
InChI=1S/C19H25NO2/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h8-9,12-13,15,17H,2-7,10-11H2,1H3/t15-,17-
JRNQQLWJXYJSRU-JCNLHEQBSA-N
CSID:19978035, http://www.chemspider.com/Chemical-Structure.19978035.html (accessed 03:09, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.50 (Adapted Stein & Brown method) Melting Pt (deg C): 140.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.56E-007 (Modified Grain method) Subcooled liquid VP: 8.08E-006 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): 0.0766 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050429 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.69E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.860E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -3.717 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1946 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8937 (weeks ) Biowin4 (Primary Survey Model) : 3.8486 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5715 Biowin6 (MITI Non-Linear Model): 0.3699 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0683 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00108 Pa (8.08E-006 mm Hg) Log Koa (Koawin est ): 9.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00278 Octanol/air (Koa) model: 0.000789 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0914 Mackay model : 0.182 Octanol/air (Koa) model: 0.0594 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.0825 E-12 cm3/molecule-sec Half-Life = 0.665 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.981 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.969E+004 Log Koc: 4.294 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.275E-001 L/mol-sec Kb Half-Life at pH 8: 8.649 days Kb Half-Life at pH 7: 86.493 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.757 (BCF = 5716) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 4.69E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 217.8 hours (9.074 days) Half-Life from Model Lake : 2521 hours (105 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.24 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.664 16 1000 Water 9.15 360 1000 Soil 41.7 720 1000 Sediment 48.5 3.24e+003 0 Persistence Time: 880 hr
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