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3-(4-Methoxyphenyl)propanoyl chloride
COC1=CC=C(C=C1)CCC(=O)Cl
InChI=1S/C10H11ClO2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3
FQVJPHCAWYRYCK-UHFFFAOYSA-N
CSID:9107677, http://www.chemspider.com/Chemical-Structure.9107677.html (accessed 14:10, Jun 16, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.94 (Adapted Stein & Brown method) Melting Pt (deg C): 58.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00401 (Modified Grain method) Subcooled liquid VP: 0.00811 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): 1271 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 496.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.247E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -3.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8396 Biowin2 (Non-Linear Model) : 0.9532 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6272 (weeks-months) Biowin4 (Primary Survey Model) : 3.5697 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3434 Biowin6 (MITI Non-Linear Model): 0.2532 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4570 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): 1.08 Pa (0.00811 mm Hg) Log Koa (Koawin est ): 5.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.77E-006 Octanol/air (Koa) model: 9.18E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0001 Mackay model : 0.000222 Octanol/air (Koa) model: 7.35E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.7479 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.174 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 122.3 Log Koc: 2.087 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.692 (BCF = 4.92) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 4.22E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 197 hours (8.208 days) Half-Life from Model Lake : 2267 hours (94.46 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 percent Total to Air: 0.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.554 8.35 1000 Water 35.1 900 1000 Soil 64.2 1.8e+003 1000 Sediment 0.111 8.1e+003 0 Persistence Time: 723 hr
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