Try beta.chemspider
- Double-bond stereo
3-(4-Chlorophenyl)-5-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-4H-1,2,4-triazol-4-amine
c1ccc(cc1)/C=C/CSc2nnc(n2N)c3ccc(cc3)Cl
InChI=1S/C17H15ClN4S/c18-15-10-8-14(9-11-15)16-20-21-17(22(16)19)23-12-4-7-13-5-2-1-3-6-13/h1-11H,12,19H2/b7-4+
PJWNWKCEAVLPQI-QPJJXVBHSA-N
CSID:4758150, http://www.chemspider.com/Chemical-Structure.4758150.html (accessed 03:32, Apr 28, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.37 (Adapted Stein & Brown method) Melting Pt (deg C): 214.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-010 (Modified Grain method) Subcooled liquid VP: 2.26E-008 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): 1.326 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.451E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -11.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5300 Biowin2 (Non-Linear Model) : 0.1114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2569 (weeks-months) Biowin4 (Primary Survey Model) : 3.1926 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1659 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3279 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): 3.01E-006 Pa (2.26E-008 mm Hg) Log Koa (Koawin est ): 15.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.996 Octanol/air (Koa) model: 665 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.6074 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 74.2074 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.927 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.730 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.967E+006 Log Koc: 6.598 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 = 2.647 (BCF = 444) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 2.02E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.367E+009 hours (2.236E+008 days) Half-Life from Model Lake : 5.855E+010 hours (2.439E+009 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 7.96e-005 1.97 1000 Water 10.4 900 1000 Soil 84.1 1.8e+003 1000 Sediment 5.51 8.1e+003 0 Persistence Time: 1.95e+003 hr
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