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N-[(2-Hydroxyphenyl)carbamothioyl]nicotinamide
c1ccc(c(c1)NC(=S)NC(=O)c2cccnc2)O
InChI=1S/C13H11N3O2S/c17-11-6-2-1-5-10(11)15-13(19)16-12(18)9-4-3-7-14-8-9/h1-8,17H,(H2,15,16,18,19)
VSNOHPSYIOGHQU-UHFFFAOYSA-N
CSID:687998, http://www.chemspider.com/Chemical-Structure.687998.html (accessed 03:34, Apr 30, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.34 (Adapted Stein & Brown method) Melting Pt (deg C): 208.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.95E-011 (Modified Grain method) Subcooled liquid VP: 6.16E-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): 1929 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4597 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.61E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.296E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -15.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9990 Biowin2 (Non-Linear Model) : 0.9777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3290 (weeks-months) Biowin4 (Primary Survey Model) : 3.8852 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2488 Biowin6 (MITI Non-Linear Model): 0.0689 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3413 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): 8.21E-007 Pa (6.16E-009 mm Hg) Log Koa (Koawin est ): 17.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65 Octanol/air (Koa) model: 4.98E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.5782 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.119 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 262.6 Log Koc: 2.419 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 = 0.686 (BCF = 4.857) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 7.61E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.272E+014 hours (5.3E+012 days) Half-Life from Model Lake : 1.388E+015 hours (5.781E+013 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 1.57e-008 4.24 1000 Water 26.9 900 1000 Soil 73 1.8e+003 1000 Sediment 0.0843 8.1e+003 0 Persistence Time: 1.32e+003 hr
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