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4-Cyano-4-phenylbutyl [2,2-dimethyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]acetate
Cc1ccc(cc1)C2(CCOC(C2)(C)C)CC(=O)OCCCC(C#N)c3ccccc3
InChI=1S/C27H33NO3/c1-21-11-13-24(14-12-21)27(15-17-31-26(2,3)20-27)18-25(29)30-16-7-10-23(19-28)22-8-5-4-6-9-22/h4-6,8-9,11-14,23H,7,10,15-18,20H2,1-3H3
IBFLPBRJAUJAIW-UHFFFAOYSA-N
CSID:4275840, http://www.chemspider.com/Chemical-Structure.4275840.html (accessed 04:26, Jun 1, 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) = 6.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.73 (Adapted Stein & Brown method) Melting Pt (deg C): 219.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.73E-011 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 0.002879 log Kow used: 6.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012545 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.866E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.60 (KowWin est) Log Kaw used: -9.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.350 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4965 Biowin2 (Non-Linear Model) : 0.7816 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8441 (months ) Biowin4 (Primary Survey Model) : 3.0259 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3794 Biowin6 (MITI Non-Linear Model): 0.1092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3124 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): 1.55E-006 Pa (1.16E-008 mm Hg) Log Koa (Koawin est ): 16.350 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94 Octanol/air (Koa) model: 5.5E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.3438 E-12 cm3/molecule-sec Half-Life = 0.331 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.968 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.642E+005 Log Koc: 5.215 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.246E-003 L/mol-sec Kb Half-Life at pH 8: 6.767 years Kb Half-Life at pH 7: 67.669 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.385 (BCF = 2.428e+004) log Kow used: 6.60 (estimated) Volatilization from Water: Henry LC: 4.35E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.757E+008 hours (1.149E+007 days) Half-Life from Model Lake : 3.008E+009 hours (1.253E+008 days) Removal In Wastewater Treatment: Total removal: 93.56 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.78 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 0.00109 7.94 1000 Water 1.51 1.44e+003 1000 Soil 44.3 2.88e+003 1000 Sediment 54.2 1.3e+004 0 Persistence Time: 5.89e+003 hr
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