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Methyl 4-(3-chloropropoxy)-3-methoxybenzoate
COc1cc(ccc1OCCCCl)C(=O)OC
InChI=1S/C12H15ClO4/c1-15-11-8-9(12(14)16-2)4-5-10(11)17-7-3-6-13/h4-5,8H,3,6-7H2,1-2H3
SJSPWXDMJNLLKK-UHFFFAOYSA-N
CSID:16072609, http://www.chemspider.com/Chemical-Structure.16072609.html (accessed 06:20, Jul 15, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.22 (Adapted Stein & Brown method) Melting Pt (deg C): 101.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-005 (Modified Grain method) Subcooled liquid VP: 0.000265 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): 102.7 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.54E-008 atm-m3/mole Group Method: 4.88E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.571E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -5.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9510 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4783 (weeks-months) Biowin4 (Primary Survey Model) : 3.7571 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8515 Biowin6 (MITI Non-Linear Model): 0.7681 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9818 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): 0.0353 Pa (0.000265 mm Hg) Log Koa (Koawin est ): 8.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.49E-005 Octanol/air (Koa) model: 4.08E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00306 Mackay model : 0.00675 Octanol/air (Koa) model: 0.00326 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.6445 E-12 cm3/molecule-sec Half-Life = 0.684 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.204 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0049 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 251.6 Log Koc: 2.401 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.132E-002 L/mol-sec Kb Half-Life at pH 8: 1.030 years Kb Half-Life at pH 7: 10.301 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.386 (BCF = 24.34) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 4.88E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1931 hours (80.47 days) Half-Life from Model Lake : 2.12E+004 hours (883.5 days) Removal In Wastewater Treatment: Total removal: 3.88 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.562 16.4 1000 Water 20.4 900 1000 Soil 78.8 1.8e+003 1000 Sediment 0.25 8.1e+003 0 Persistence Time: 1.04e+003 hr
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