Try beta.chemspider
- Double-bond stereo
2-({5-[4-(2-Methyl-2-propanyl)phenyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(E)-(1-methyl-1H-pyrrol-2-yl)methylene]acetohydrazide
CC(C)(C)c1ccc(cc1)c2nnc(n2c3ccccc3)SCC(=O)N/N=C/c4cccn4C
InChI=1S/C26H28N6OS/c1-26(2,3)20-14-12-19(13-15-20)24-29-30-25(32(24)21-9-6-5-7-10-21)34-18-23(33)28-27-17-22-11-8-16-31(22)4/h5-17H,18H2,1-4H3,(H,28,33)/b27-17+
SSNLBASLTFNUFF-WPWMEQJKSA-N
CSID:5274449, http://www.chemspider.com/Chemical-Structure.5274449.html (accessed 21:51, Jul 8, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.87 (Adapted Stein & Brown method) Melting Pt (deg C): 296.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.42E-016 (Modified Grain method) Subcooled liquid VP: 5.76E-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): 0.03191 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19989 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.056E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -17.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4667 Biowin2 (Non-Linear Model) : 0.0259 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9646 (months ) Biowin4 (Primary Survey Model) : 3.0173 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4863 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6843 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): 7.68E-011 Pa (5.76E-013 mm Hg) Log Koa (Koawin est ): 23.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E+004 Octanol/air (Koa) model: 3.17E+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 = 213.5417 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.601 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.109E+008 Log Koc: 8.493 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 = 3.381 (BCF = 2404) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 3.78E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.367E+016 hours (1.403E+015 days) Half-Life from Model Lake : 3.673E+017 hours (1.531E+016 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 4.48e-007 1.2 1000 Water 4.9 1.44e+003 1000 Soil 66.8 2.88e+003 1000 Sediment 28.3 1.3e+004 0 Persistence Time: 3.93e+003 hr
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