Try beta.chemspider
3-Nitro-N'-{[(1-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl}benzohydrazide
c1ccc(cc1)n2cnc(n2)SCC(=O)NNC(=O)c3cccc(c3)[N+](=O)[O-]
InChI=1S/C17H14N6O4S/c24-15(19-20-16(25)12-5-4-8-14(9-12)23(26)27)10-28-17-18-11-22(21-17)13-6-2-1-3-7-13/h1-9,11H,10H2,(H,19,24)(H,20,25)
XRSCAXADEBUPNM-UHFFFAOYSA-N
CSID:3393185, http://www.chemspider.com/Chemical-Structure.3393185.html (accessed 23:39, May 5, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.64 (Adapted Stein & Brown method) Melting Pt (deg C): 296.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.51E-016 (Modified Grain method) Subcooled liquid VP: 5.84E-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): 74.16 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9823.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.895E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -19.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3809 Biowin2 (Non-Linear Model) : 0.0336 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1712 (months ) Biowin4 (Primary Survey Model) : 3.1695 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9021 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0881 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): 7.79E-011 Pa (5.84E-013 mm Hg) Log Koa (Koawin est ): 21.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.85E+004 Octanol/air (Koa) model: 4.11E+008 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 = 20.7181 E-12 cm3/molecule-sec Half-Life = 0.516 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.195 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 : 1.486E+005 Log Koc: 5.172 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 = 0.414 (BCF = 2.596) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 4.12E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.836E+018 hours (1.182E+017 days) Half-Life from Model Lake : 3.094E+019 hours (1.289E+018 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 1.29e-008 12.4 1000 Water 35.7 1.44e+003 1000 Soil 64.2 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.46e+003 hr
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