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4-Cyanophenyl 4-(4-butylcyclohexyl)benzoate
CCCCC1CCC(CC1)c2ccc(cc2)C(=O)Oc3ccc(cc3)C#N
InChI=1S/C24H27NO2/c1-2-3-4-18-5-9-20(10-6-18)21-11-13-22(14-12-21)24(26)27-23-15-7-19(17-25)8-16-23/h7-8,11-16,18,20H,2-6,9-10H2,1H3
QOUBQGAGYOVSAO-UHFFFAOYSA-N
CSID:2288380, http://www.chemspider.com/Chemical-Structure.2288380.html (accessed 02:31, May 3, 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) = 7.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.05 (Adapted Stein & Brown method) Melting Pt (deg C): 185.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-009 (Modified Grain method) Subcooled liquid VP: 1.31E-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): 0.001673 log Kow used: 7.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010544 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.73E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.904E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.30 (KowWin est) Log Kaw used: -4.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2197 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6816 (weeks-months) Biowin4 (Primary Survey Model) : 3.6905 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3481 Biowin6 (MITI Non-Linear Model): 0.1322 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5968 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): 1.75E-005 Pa (1.31E-007 mm Hg) Log Koa (Koawin est ): 11.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.172 Octanol/air (Koa) model: 0.155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.861 Mackay model : 0.932 Octanol/air (Koa) model: 0.925 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.9115 E-12 cm3/molecule-sec Half-Life = 0.511 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.138 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.897 (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 : 1.056E+000 L/mol-sec Kb Half-Life at pH 8: 7.596 days Kb Half-Life at pH 7: 75.960 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.399 (BCF = 2.508e+004) log Kow used: 7.30 (estimated) Volatilization from Water: Henry LC: 7.73E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1442 hours (60.08 days) Half-Life from Model Lake : 1.589E+004 hours (662.1 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.106 12.3 1000 Water 1.91 900 1000 Soil 32.7 1.8e+003 1000 Sediment 65.3 8.1e+003 0 Persistence Time: 3.34e+003 hr
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