Try beta.chemspider
4-[(2,3-Dichlorophenyl)amino]-4-oxobutanoic acid
c1cc(c(c(c1)Cl)Cl)NC(=O)CCC(=O)O
InChI=1S/C10H9Cl2NO3/c11-6-2-1-3-7(10(6)12)13-8(14)4-5-9(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
JOELDNPZIZVTSR-UHFFFAOYSA-N
CSID:517491, http://www.chemspider.com/Chemical-Structure.517491.html (accessed 06:21, Jun 17, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.37 (Adapted Stein & Brown method) Melting Pt (deg C): 183.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-008 (Modified Grain method) Subcooled liquid VP: 1.01E-006 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): 922.6 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1598.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.410E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -11.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5408 Biowin2 (Non-Linear Model) : 0.1963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5172 (weeks-months) Biowin4 (Primary Survey Model) : 3.7299 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3760 Biowin6 (MITI Non-Linear Model): 0.0963 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5839 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): 0.000135 Pa (1.01E-006 mm Hg) Log Koa (Koawin est ): 13.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0223 Octanol/air (Koa) model: 6.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.446 Mackay model : 0.641 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.6638 E-12 cm3/molecule-sec Half-Life = 1.605 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.261 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.77 Log Koc: 1.273 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: 1.57 (estimated) Volatilization from Water: Henry LC: 3.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.829E+010 hours (1.179E+009 days) Half-Life from Model Lake : 3.087E+011 hours (1.286E+010 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.83e-007 38.5 1000 Water 31.5 900 1000 Soil 68.4 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight