(2-Amino-4,5-dimethyl-3-thienyl)(4-chlorophenyl)methanone
Cc1c(sc(c1C(=O)c2ccc(cc2)Cl)N)C
InChI=1S/C13H12ClNOS/c1-7-8(2)17-13(15)11(7)12(16)9-3-5-10(14)6-4-9/h3-6H,15H2,1-2H3
FZCFEGHYRWGCEB-UHFFFAOYSA-N
CSID:628188, http://www.chemspider.com/Chemical-Structure.628188.html (accessed 13:19, Mar 29, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.11 (Adapted Stein & Brown method) Melting Pt (deg C): 155.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-007 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 11.21 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 106.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.582E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -7.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3210 Biowin2 (Non-Linear Model) : 0.0182 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0981 (months ) Biowin4 (Primary Survey Model) : 3.0313 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0035 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3612 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): 0.00145 Pa (1.09E-005 mm Hg) Log Koa (Koawin est ): 11.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00206 Octanol/air (Koa) model: 0.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0694 Mackay model : 0.142 Octanol/air (Koa) model: 0.898 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 714.6 Log Koc: 2.854 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 = 1.378 (BCF = 23.87) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 3.37E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.832E+006 hours (1.18E+005 days) Half-Life from Model Lake : 3.09E+007 hours (1.287E+006 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.00166 1.28 1000 Water 8.99 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.6 1.3e+004 0 Persistence Time: 2.79e+003 hr
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