Try beta.chemspider
- Double-bond stereo
4-Amino-3-[(4-chlorophenyl)amino]-6-[(E)-2-(2-thienyl)vinyl]-1,2,4-triazin-5(4H)-one
c1cc(sc1)/C=C/c2c(=O)n(c(nn2)Nc3ccc(cc3)Cl)N
InChI=1S/C15H12ClN5OS/c16-10-3-5-11(6-4-10)18-15-20-19-13(14(22)21(15)17)8-7-12-2-1-9-23-12/h1-9H,17H2,(H,18,20)/b8-7+
IJOHTGNPNHYXAC-BQYQJAHWSA-N
CSID:4647383, http://www.chemspider.com/Chemical-Structure.4647383.html (accessed 23:22, Jun 15, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.31 (Adapted Stein & Brown method) Melting Pt (deg C): 225.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-011 (Modified Grain method) Subcooled liquid VP: 5.24E-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): 2.982 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1530.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.33E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.615E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -14.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1667 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0934 (months ) Biowin4 (Primary Survey Model) : 3.0751 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7712 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6591 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): 6.99E-007 Pa (5.24E-009 mm Hg) Log Koa (Koawin est ): 18.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29 Octanol/air (Koa) model: 6.65E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.8146 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 100.4146 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.383 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.278 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 5.074E+004 Log Koc: 4.705 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 = 2.314 (BCF = 206.1) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 7.33E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.485E+013 hours (6.189E+011 days) Half-Life from Model Lake : 1.62E+014 hours (6.752E+012 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 8.72e-008 2.5 1000 Water 8.6 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.07 1.3e+004 0 Persistence Time: 2.91e+003 hr
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