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4-{[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-N-(3,5-dimethylphenyl)benzamide
Cc1cc(cc(c1)NC(=O)c2ccc(cc2)CSc3nnc(s3)N)C
InChI=1S/C18H18N4OS2/c1-11-7-12(2)9-15(8-11)20-16(23)14-5-3-13(4-6-14)10-24-18-22-21-17(19)25-18/h3-9H,10H2,1-2H3,(H2,19,21)(H,20,23)
ZUGUJUNGHJSUFV-UHFFFAOYSA-N
CSID:849755, http://www.chemspider.com/Chemical-Structure.849755.html (accessed 15:38, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.22 (Adapted Stein & Brown method) Melting Pt (deg C): 266.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-014 (Modified Grain method) Subcooled liquid VP: 2.78E-011 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): 2.693 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.66338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.113E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -16.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6569 Biowin2 (Non-Linear Model) : 0.4222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0416 (months ) Biowin4 (Primary Survey Model) : 3.2732 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3364 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4285 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): 3.71E-009 Pa (2.78E-011 mm Hg) Log Koa (Koawin est ): 20.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 809 Octanol/air (Koa) model: 1.04E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.2953 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.319 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.141E+004 Log Koc: 4.057 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 = 2.219 (BCF = 165.5) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 3.58E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.148E+015 hours (1.312E+014 days) Half-Life from Model Lake : 3.434E+016 hours (1.431E+015 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 1e-007 2.64 1000 Water 8.76 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.56 1.3e+004 0 Persistence Time: 2.88e+003 hr
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