Try beta.chemspider
2,3-Dichloropropanal
C(C(C=O)Cl)Cl
InChI=1S/C3H4Cl2O/c4-1-3(5)2-6/h2-3H,1H2
IZRKUJREXIKAQM-UHFFFAOYSA-N
CSID:84010, http://www.chemspider.com/Chemical-Structure.84010.html (accessed 02:30, Apr 25, 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) = 0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 159.06 (Adapted Stein & Brown method) Melting Pt (deg C): -41.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.121e+004 log Kow used: 0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65958 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.072E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (KowWin est) Log Kaw used: -3.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7489 Biowin2 (Non-Linear Model) : 0.9908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5945 (weeks-months) Biowin4 (Primary Survey Model) : 3.6600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7467 Biowin6 (MITI Non-Linear Model): 0.6582 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7895 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): 319 Pa (2.39 mm Hg) Log Koa (Koawin est ): 4.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E-009 Octanol/air (Koa) model: 3.08E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.4E-007 Mackay model : 7.53E-007 Octanol/air (Koa) model: 2.47E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.3754 E-12 cm3/molecule-sec Half-Life = 1.450 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.403 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.47E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.254 Log Koc: 0.917 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: 0.76 (estimated) Volatilization from Water: Henry LC: 1.12E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 60.05 hours (2.502 days) Half-Life from Model Lake : 749.6 hours (31.23 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.62 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.61 34.8 1000 Water 51 900 1000 Soil 46.3 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 537 hr
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