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- Double-bond stereo
2-({4-(4-Methylphenyl)-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(E)-2-thienylmethylene]acetohydrazide
Cc1ccc(cc1)n2c(nnc2SCC(=O)N/N=C/c3cccs3)c4ccc(cc4)C(C)(C)C
InChI=1S/C26H27N5OS2/c1-18-7-13-21(14-8-18)31-24(19-9-11-20(12-10-19)26(2,3)4)29-30-25(31)34-17-23(32)28-27-16-22-6-5-15-33-22/h5-16H,17H2,1-4H3,(H,28,32)/b27-16+
SWKUCSYOGSHGIQ-JVWAILMASA-N
CSID:5260114, http://www.chemspider.com/Chemical-Structure.5260114.html (accessed 15:57, Jun 14, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 694.89 (Adapted Stein & Brown method) Melting Pt (deg C): 303.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-016 (Modified Grain method) Subcooled liquid VP: 2.29E-013 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): 0.003955 log Kow used: 6.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020479 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.31E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.851E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.23 (KowWin est) Log Kaw used: -16.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3852 Biowin2 (Non-Linear Model) : 0.0061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8301 (months ) Biowin4 (Primary Survey Model) : 2.9193 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5042 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0993 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): 3.05E-011 Pa (2.29E-013 mm Hg) Log Koa (Koawin est ): 22.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83E+004 Octanol/air (Koa) model: 1.61E+010 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 = 44.4674 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.886 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 : 3.046E+008 Log Koc: 8.484 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 = 4.100 (BCF = 1.26e+004) log Kow used: 6.23 (estimated) Volatilization from Water: Henry LC: 6.31E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.053E+015 hours (8.555E+013 days) Half-Life from Model Lake : 2.24E+016 hours (9.333E+014 days) Removal In Wastewater Treatment: Total removal: 92.92 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.15 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 1.4e-005 5.77 1000 Water 1.94 1.44e+003 1000 Soil 47.3 2.88e+003 1000 Sediment 50.8 1.3e+004 0 Persistence Time: 5.56e+003 hr
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