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4-Amino-2-[(4-chlorobenzyl)sulfanyl]-5-pyrimidinecarbonitrile
c1cc(ccc1CSc2ncc(c(n2)N)C#N)Cl
InChI=1S/C12H9ClN4S/c13-10-3-1-8(2-4-10)7-18-12-16-6-9(5-14)11(15)17-12/h1-4,6H,7H2,(H2,15,16,17)
VLSCTKMKIKRMCR-UHFFFAOYSA-N
CSID:643722, http://www.chemspider.com/Chemical-Structure.643722.html (accessed 08:19, Aug 1, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.44 (Adapted Stein & Brown method) Melting Pt (deg C): 181.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-008 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 53.09 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 547.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.893E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -10.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5066 Biowin2 (Non-Linear Model) : 0.4503 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1637 (months ) Biowin4 (Primary Survey Model) : 3.1095 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2056 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3285 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): 0.000159 Pa (1.19E-006 mm Hg) Log Koa (Koawin est ): 13.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0189 Octanol/air (Koa) model: 3.71 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.406 Mackay model : 0.602 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.9866 E-12 cm3/molecule-sec Half-Life = 1.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.283 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 599.2 Log Koc: 2.778 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 = 1.314 (BCF = 20.59) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 6.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.441E+009 hours (6.003E+007 days) Half-Life from Model Lake : 1.572E+010 hours (6.549E+008 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 7.17e-006 28.6 1000 Water 13.4 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 0.145 1.3e+004 0 Persistence Time: 2.46e+003 hr
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