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- Double-bond stereo
4-Amino-2-[(E)-2-(2-chlorophenyl)-1-cyanovinyl]-1,3-thiazole-5-carbonitrile
Clc2c(\C=C(/C#N)c1nc(c(C#N)s1)N)cccc2
InChI=1S/C13H7ClN4S/c14-10-4-2-1-3-8(10)5-9(6-15)13-18-12(17)11(7-16)19-13/h1-5H,17H2/b9-5+
KRAPLMVKUGDZNU-WEVVVXLNSA-N
CSID:4821985, http://www.chemspider.com/Chemical-Structure.4821985.html (accessed 08:34, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.64 (Adapted Stein & Brown method) Melting Pt (deg C): 199.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-009 (Modified Grain method) Subcooled liquid VP: 1.42E-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): 67.31 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 284.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.96E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.155E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -13.693 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8089 Biowin2 (Non-Linear Model) : 0.9866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0592 (months ) Biowin4 (Primary Survey Model) : 3.0299 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1101 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2992 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): 1.89E-005 Pa (1.42E-007 mm Hg) Log Koa (Koawin est ): 16.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.158 Octanol/air (Koa) model: 3.26E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.851 Mackay model : 0.927 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.5936 E-12 cm3/molecule-sec Half-Life = 0.645 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.735 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 Hrs Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9775 Log Koc: 3.990 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 = 1.169 (BCF = 14.76) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 4.96E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.999E+012 hours (8.328E+010 days) Half-Life from Model Lake : 2.181E+013 hours (9.086E+011 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 2.71e-008 9.05 1000 Water 15.6 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 2.31e+003 hr
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