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4-Chloro-N-(diethylcarbamothioyl)benzamide
CCN(CC)C(=S)NC(=O)c1ccc(cc1)Cl
InChI=1S/C12H15ClN2OS/c1-3-15(4-2)12(17)14-11(16)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3,(H,14,16,17)
HEWDLGIDGRUCHT-UHFFFAOYSA-N
CSID:727791, http://www.chemspider.com/Chemical-Structure.727791.html (accessed 00:10, Jul 6, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.60 (Adapted Stein & Brown method) Melting Pt (deg C): 175.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.84E-008 (Modified Grain method) Subcooled liquid VP: 2.47E-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): 18.15 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3215 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.343E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -7.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.094 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8565 Biowin2 (Non-Linear Model) : 0.9263 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2858 (weeks-months) Biowin4 (Primary Survey Model) : 3.7026 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2985 Biowin6 (MITI Non-Linear Model): 0.0862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1908 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): 0.000329 Pa (2.47E-006 mm Hg) Log Koa (Koawin est ): 11.094 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00911 Octanol/air (Koa) model: 0.0305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.248 Mackay model : 0.422 Octanol/air (Koa) model: 0.709 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.4573 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.419 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 234.7 Log Koc: 2.371 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 = 2.004 (BCF = 100.8) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 6.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.51E+006 hours (6.292E+004 days) Half-Life from Model Lake : 1.647E+007 hours (6.864E+005 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.00639 2.84 1000 Water 11.9 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.885 8.1e+003 0 Persistence Time: 1.77e+003 hr
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