Try beta.chemspider
N'-({[4-(2,6-Diethylphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzohydrazide
CCc1cccc(c1n2c(nnc2SCC(=O)NNC(=O)c3ccccc3)c4cccnc4)CC
InChI=1S/C26H26N6O2S/c1-3-18-12-8-13-19(4-2)23(18)32-24(21-14-9-15-27-16-21)29-31-26(32)35-17-22(33)28-30-25(34)20-10-6-5-7-11-20/h5-16H,3-4,17H2,1-2H3,(H,28,33)(H,30,34)
ULJSIQWAGAFPQH-UHFFFAOYSA-N
CSID:1970670, http://www.chemspider.com/Chemical-Structure.1970670.html (accessed 10:49, Apr 25, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 774.04 (Adapted Stein & Brown method) Melting Pt (deg C): 340.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-019 (Modified Grain method) Subcooled liquid VP: 1.67E-015 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): 0.1924 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 154.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.431E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -21.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.316 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5988 Biowin2 (Non-Linear Model) : 0.0701 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7820 (months ) Biowin4 (Primary Survey Model) : 2.9948 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.1045 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1734 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): 2.23E-013 Pa (1.67E-015 mm Hg) Log Koa (Koawin est ): 25.316 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+007 Octanol/air (Koa) model: 5.08E+012 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 = 29.7875 E-12 cm3/molecule-sec Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.309 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 : 5.175E+007 Log Koc: 7.714 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 = 2.597 (BCF = 395.3) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 2.25E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.74E+019 hours (2.392E+018 days) Half-Life from Model Lake : 6.262E+020 hours (2.609E+019 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 1.62e-007 8.62 1000 Water 8.09 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.77 1.3e+004 0 Persistence Time: 3e+003 hr
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