Try beta.chemspider
2-Chlorobutyl carbonochloridate
CCC(COC(=O)Cl)Cl
InChI=1S/C5H8Cl2O2/c1-2-4(6)3-9-5(7)8/h4H,2-3H2,1H3
AJSFSBHXXNBWPV-UHFFFAOYSA-N
CSID:2287082, http://www.chemspider.com/Chemical-Structure.2287082.html (accessed 18:51, Jul 6, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 170.68 (Adapted Stein & Brown method) Melting Pt (deg C): -26.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1801 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3629.1 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 : 1.94E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.887E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -1.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5547 Biowin2 (Non-Linear Model) : 0.2188 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6480 (weeks-months) Biowin4 (Primary Survey Model) : 3.5004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2530 Biowin6 (MITI Non-Linear Model): 0.0935 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6280 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): 183 Pa (1.37 mm Hg) Log Koa (Koawin est ): 2.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E-008 Octanol/air (Koa) model: 1.91E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.93E-007 Mackay model : 1.31E-006 Octanol/air (Koa) model: 1.53E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1568 E-12 cm3/molecule-sec Half-Life = 4.959 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 59.510 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.54E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.41 Log Koc: 1.638 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 = 0.678 (BCF = 4.766) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 0.00194 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.729 hours Half-Life from Model Lake : 128.5 hours (5.355 days) Removal In Wastewater Treatment: Total removal: 44.89 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.29 percent Total to Air: 43.54 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 30 119 1000 Water 49.4 900 1000 Soil 20.5 1.8e+003 1000 Sediment 0.154 8.1e+003 0 Persistence Time: 176 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight