Try beta.chemspider
2-Fluoro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
c1ccc(c(c1)C(=O)NC(=S)Nc2ccccc2O)F
InChI=1S/C14H11FN2O2S/c15-10-6-2-1-5-9(10)13(19)17-14(20)16-11-7-3-4-8-12(11)18/h1-8,18H,(H2,16,17,19,20)
LNULASZGIFYDHH-UHFFFAOYSA-N
CSID:772659, http://www.chemspider.com/Chemical-Structure.772659.html (accessed 14:02, Jun 16, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.23 (Adapted Stein & Brown method) Melting Pt (deg C): 204.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-010 (Modified Grain method) Subcooled liquid VP: 1.03E-008 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): 100.4 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.055 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.870E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -12.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3355 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0986 (months ) Biowin4 (Primary Survey Model) : 3.8929 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2491 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9824 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): 1.37E-006 Pa (1.03E-008 mm Hg) Log Koa (Koawin est ): 15.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18 Octanol/air (Koa) model: 1.37E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.4674 E-12 cm3/molecule-sec Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.055 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 434.1 Log Koc: 2.638 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 = 1.756 (BCF = 57) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 6.79E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.469E+011 hours (6.122E+009 days) Half-Life from Model Lake : 1.603E+012 hours (6.678E+010 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 3.98e-006 4.11 1000 Water 9.96 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.395 1.3e+004 0 Persistence Time: 2.75e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight