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- Non-standard isotope
(~2~H_5_)Benzoyl chloride
[2H]c1c(c(c(c(c1[2H])[2H])C(=O)Cl)[2H])[2H]
InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
PASDCCFISLVPSO-RALIUCGRSA-N
CSID:2006973, http://www.chemspider.com/Chemical-Structure.2006973.html (accessed 05:44, Jun 13, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 199.88 (Adapted Stein & Brown method) Melting Pt (deg C): 2.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.415 (Mean VP of Antoine & Grain methods) MP (exp database): -1 deg C BP (exp database): 197.2 deg C VP (exp database): 7.00E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4941 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7780.6 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 : 1.32E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.554E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -2.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8087 Biowin2 (Non-Linear Model) : 0.9433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9105 (weeks ) Biowin4 (Primary Survey Model) : 3.6498 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3350 Biowin6 (MITI Non-Linear Model): 0.2826 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5771 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): 93.3 Pa (0.7 mm Hg) Log Koa (Koawin est ): 3.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21E-008 Octanol/air (Koa) model: 1.25E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.16E-006 Mackay model : 2.57E-006 Octanol/air (Koa) model: 1E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.7775 E-12 cm3/molecule-sec Half-Life = 6.018 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 72.211 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.87E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.56 Log Koc: 1.712 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 = 0.406 (BCF = 2.547) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 0.000132 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.469 hours Half-Life from Model Lake : 170 hours (7.083 days) Removal In Wastewater Treatment: Total removal: 8.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 6.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 13.3 144 1000 Water 37.8 360 1000 Soil 48.8 720 1000 Sediment 0.0872 3.24e+003 0 Persistence Time: 282 hr
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