Try beta.chemspider
3-(Chloromethyl)benzoyl chloride
c1cc(cc(c1)C(=O)Cl)CCl
InChI=1S/C8H6Cl2O/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2
YCAIYRWHKSJKEB-UHFFFAOYSA-N
CSID:2015126, http://www.chemspider.com/Chemical-Structure.2015126.html (accessed 21:17, Aug 8, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 267.02 (Adapted Stein & Brown method) Melting Pt (deg C): 48.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00667 (Modified Grain method) Subcooled liquid VP: 0.011 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): 609.9 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 980.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.720E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -2.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5462 Biowin2 (Non-Linear Model) : 0.1782 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6082 (weeks-months) Biowin4 (Primary Survey Model) : 3.4744 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1280 Biowin6 (MITI Non-Linear Model): 0.0386 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4324 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): 1.47 Pa (0.011 mm Hg) Log Koa (Koawin est ): 4.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E-006 Octanol/air (Koa) model: 2.04E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.39E-005 Mackay model : 0.000164 Octanol/air (Koa) model: 1.63E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5089 E-12 cm3/molecule-sec Half-Life = 7.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 85.063 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 161.4 Log Koc: 2.208 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 = 1.023 (BCF = 10.55) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 5.12E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 17.13 hours Half-Life from Model Lake : 302.1 hours (12.59 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 percent Total to Air: 2.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.43 170 1000 Water 25.1 900 1000 Soil 70.4 1.8e+003 1000 Sediment 0.133 8.1e+003 0 Persistence Time: 747 hr
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