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- Double-bond stereo
3,5-Dichloro-4-{(2E)-2-[(1-methyl-1H-pyrrol-2-yl)methylene]hydrazino}pyridine
Clc2cncc(Cl)c2N\N=C\c1cccn1C
InChI=1S/C11H10Cl2N4/c1-17-4-2-3-8(17)5-15-16-11-9(12)6-14-7-10(11)13/h2-7H,1H3,(H,14,16)/b15-5+
SQODBCCSQLZCTA-PJQLUOCWSA-N
CSID:7930479, http://www.chemspider.com/Chemical-Structure.7930479.html (accessed 13:37, May 4, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.87 (Adapted Stein & Brown method) Melting Pt (deg C): 131.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-006 (Modified Grain method) Subcooled liquid VP: 5.53E-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): 85.47 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5515.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.956E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -9.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1000 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9770 (months ) Biowin4 (Primary Survey Model) : 3.1100 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0779 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1490 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): 0.00737 Pa (5.53E-005 mm Hg) Log Koa (Koawin est ): 12.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000407 Octanol/air (Koa) model: 0.304 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0145 Mackay model : 0.0315 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.0760 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.023 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.573E+004 Log Koc: 4.197 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 = 1.405 (BCF = 25.42) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 1.06E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.061E+007 hours (3.776E+006 days) Half-Life from Model Lake : 9.885E+008 hours (4.119E+007 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 5.79e-005 1.27 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.169 1.3e+004 0 Persistence Time: 2.53e+003 hr
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