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(2-Amino-5-methylphenyl)(3-chlorophenyl)methanone
Cc1ccc(c(c1)C(=O)c2cccc(c2)Cl)N
InChI=1S/C14H12ClNO/c1-9-5-6-13(16)12(7-9)14(17)10-3-2-4-11(15)8-10/h2-8H,16H2,1H3
DWKBIUBIASWQMZ-UHFFFAOYSA-N
CSID:2137535, http://www.chemspider.com/Chemical-Structure.2137535.html (accessed 10:14, Apr 24, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.79 (Adapted Stein & Brown method) Melting Pt (deg C): 137.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-006 (Modified Grain method) Subcooled liquid VP: 2.86E-005 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): 6.041 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 131.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.61E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.140E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -7.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2759 Biowin2 (Non-Linear Model) : 0.0137 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2173 (months ) Biowin4 (Primary Survey Model) : 3.1288 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0464 Biowin6 (MITI Non-Linear Model): 0.0174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2757 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): 0.00381 Pa (2.86E-005 mm Hg) Log Koa (Koawin est ): 11.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000787 Octanol/air (Koa) model: 0.182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0276 Mackay model : 0.0592 Octanol/air (Koa) model: 0.936 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.0070 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.061 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0434 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 780.9 Log Koc: 2.893 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 = 1.721 (BCF = 52.58) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 5.61E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.636E+006 hours (6.816E+004 days) Half-Life from Model Lake : 1.785E+007 hours (7.436E+005 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.00253 2.12 1000 Water 8.38 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.38 1.3e+004 0 Persistence Time: 2.89e+003 hr
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