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3-Oxocyclobutanecarbonyl chloride
C1C(CC1=O)C(=O)Cl
InChI=1S/C5H5ClO2/c6-5(8)3-1-4(7)2-3/h3H,1-2H2
CUCUIXICZOQVHK-UHFFFAOYSA-N
CSID:14526528, http://www.chemspider.com/Chemical-Structure.14526528.html (accessed 17:09, May 21, 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) = -1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 196.48 (Adapted Stein & Brown method) Melting Pt (deg C): 18.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.611 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 2.62E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.066E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.23 (KowWin est) Log Kaw used: -4.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6913 Biowin2 (Non-Linear Model) : 0.6623 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8838 (weeks ) Biowin4 (Primary Survey Model) : 3.6343 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4874 Biowin6 (MITI Non-Linear Model): 0.4691 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2436 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): 74.8 Pa (0.561 mm Hg) Log Koa (Koawin est ): 3.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.01E-008 Octanol/air (Koa) model: 1.35E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.45E-006 Mackay model : 3.21E-006 Octanol/air (Koa) model: 1.08E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6718 E-12 cm3/molecule-sec Half-Life = 6.398 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 76.773 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.33E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.388 Log Koc: 0.142 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 = 0.500 (BCF = 3.162) log Kow used: -1.23 (estimated) Volatilization from Water: Henry LC: 2.62E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2574 hours (107.2 days) Half-Life from Model Lake : 2.818E+004 hours (1174 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.3 154 1000 Water 42.5 360 1000 Soil 54.1 720 1000 Sediment 0.0778 3.24e+003 0 Persistence Time: 446 hr
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