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Methyl 4-[4-(1-chloro-6,6-dimethylheptyl)phenyl]butanoate
ClC(c1ccc(cc1)CCCC(=O)OC)CCCCC(C)(C)C
InChI=1S/C20H31ClO2/c1-20(2,3)15-6-5-9-18(21)17-13-11-16(12-14-17)8-7-10-19(22)23-4/h11-14,18H,5-10,15H2,1-4H3
SGQINNCPANQJQA-UHFFFAOYSA-N
CSID:8840141, http://www.chemspider.com/Chemical-Structure.8840141.html (accessed 11:07, 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) = 7.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.27 (Adapted Stein & Brown method) Melting Pt (deg C): 124.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-006 (Modified Grain method) Subcooled liquid VP: 2.36E-005 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): 0.002296 log Kow used: 7.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0031218 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.36E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.642E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.61 (KowWin est) Log Kaw used: -2.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5197 Biowin2 (Non-Linear Model) : 0.3266 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1303 (months ) Biowin4 (Primary Survey Model) : 3.2651 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3819 Biowin6 (MITI Non-Linear Model): 0.1444 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0263 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): 0.00315 Pa (2.36E-005 mm Hg) Log Koa (Koawin est ): 10.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000953 Octanol/air (Koa) model: 0.00261 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0333 Mackay model : 0.0709 Octanol/air (Koa) model: 0.173 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3425 E-12 cm3/molecule-sec Half-Life = 0.867 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.399 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0521 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.161E+005 Log Koc: 5.065 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.476 (BCF = 299.4) log Kow used: 7.61 (estimated) Volatilization from Water: Henry LC: 9.36E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 13.39 hours Half-Life from Model Lake : 300.5 hours (12.52 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.159 20.8 1000 Water 1.43 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.3 1.3e+004 0 Persistence Time: 4.7e+003 hr
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