Try beta.chemspider
4-{[(4-Fluorophenyl)carbamothioyl]amino}benzamide
c1cc(ccc1C(=O)N)NC(=S)Nc2ccc(cc2)F
InChI=1S/C14H12FN3OS/c15-10-3-7-12(8-4-10)18-14(20)17-11-5-1-9(2-6-11)13(16)19/h1-8H,(H2,16,19)(H2,17,18,20)
AMWAUPBKXPXJDM-UHFFFAOYSA-N
CSID:638127, http://www.chemspider.com/Chemical-Structure.638127.html (accessed 18:51, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.69 (Adapted Stein & Brown method) Melting Pt (deg C): 200.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-009 (Modified Grain method) Subcooled liquid VP: 1.26E-007 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): 202.9 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49341 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.340E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -12.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2201 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0444 (months ) Biowin4 (Primary Survey Model) : 3.8546 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1878 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0631 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): 1.68E-005 Pa (1.26E-007 mm Hg) Log Koa (Koawin est ): 14.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.179 Octanol/air (Koa) model: 37.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.866 Mackay model : 0.935 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.2852 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.322 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 416.6 Log Koc: 2.620 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 = 0.962 (BCF = 9.171) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 2.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.311E+010 hours (1.796E+009 days) Half-Life from Model Lake : 4.703E+011 hours (1.96E+010 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 1.59e-006 4.64 1000 Water 19.9 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 0.097 1.3e+004 0 Persistence Time: 2.05e+003 hr
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