Try beta.chemspider
N-[(2-Chloro-5-nitrophenyl)carbamothioyl]-3,4-dimethylbenzamide
Cc1ccc(cc1C)C(=O)NC(=S)Nc2cc(ccc2Cl)[N+](=O)[O-]
InChI=1S/C16H14ClN3O3S/c1-9-3-4-11(7-10(9)2)15(21)19-16(24)18-14-8-12(20(22)23)5-6-13(14)17/h3-8H,1-2H3,(H2,18,19,21,24)
MIZQQJYPCPERKU-UHFFFAOYSA-N
CSID:968060, http://www.chemspider.com/Chemical-Structure.968060.html (accessed 08:27, Jun 8, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.64 (Adapted Stein & Brown method) Melting Pt (deg C): 235.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.52E-012 (Modified Grain method) Subcooled liquid VP: 1.58E-009 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): 0.1062 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040821 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.841E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -11.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6165 Biowin2 (Non-Linear Model) : 0.4638 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7609 (months ) Biowin4 (Primary Survey Model) : 3.3229 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1662 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2321 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): 2.11E-007 Pa (1.58E-009 mm Hg) Log Koa (Koawin est ): 16.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 3.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.5485 E-12 cm3/molecule-sec Half-Life = 0.852 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.228 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 810.9 Log Koc: 2.909 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 = 3.170 (BCF = 1479) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 1.99E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.612E+009 hours (2.338E+008 days) Half-Life from Model Lake : 6.122E+010 hours (2.551E+009 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 0.000672 20.5 1000 Water 6.04 1.44e+003 1000 Soil 74.3 2.88e+003 1000 Sediment 19.7 1.3e+004 0 Persistence Time: 3.53e+003 hr
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