Try beta.chemspider
- Double-bond stereo
5-[(2E)-2-(4-Chlorobenzylidene)hydrazino]-1H-1,2,4-triazole
Clc2ccc(/C=N/Nc1ncnn1)cc2
InChI=1S/C9H8ClN5/c10-8-3-1-7(2-4-8)5-12-14-9-11-6-13-15-9/h1-6H,(H2,11,13,14,15)/b12-5+
MUKJLHPUVVBJNO-LFYBBSHMSA-N
CSID:7857210, http://www.chemspider.com/Chemical-Structure.7857210.html (accessed 01:13, May 2, 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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.20 (Adapted Stein & Brown method) Melting Pt (deg C): 145.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-006 (Modified Grain method) Subcooled liquid VP: 1.9E-005 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): 3953 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13607 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.64E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.484E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -8.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4596 Biowin2 (Non-Linear Model) : 0.1039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5028 (weeks-months) Biowin4 (Primary Survey Model) : 3.3626 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0902 Biowin6 (MITI Non-Linear Model): 0.0381 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0103 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): 0.00253 Pa (1.9E-005 mm Hg) Log Koa (Koawin est ): 9.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00118 Octanol/air (Koa) model: 0.000855 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.041 Mackay model : 0.0865 Octanol/air (Koa) model: 0.064 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.7784 E-12 cm3/molecule-sec Half-Life = 1.851 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.213 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0638 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5637 Log Koc: 3.751 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 = 0.140 (BCF = 1.379) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 8.64E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.009E+007 hours (4.204E+005 days) Half-Life from Model Lake : 1.101E+008 hours (4.586E+006 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.00115 44.4 1000 Water 39.6 900 1000 Soil 60.3 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.07e+003 hr
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