- Double-bond stereo
(2E)-1,1-Bis(2-chloroethyl)-2-[(2E)-3-(5-nitro-2-furyl)-2-propen-1-ylidene]hydrazine
O=[N+]([O-])c1oc(/C=C/C=N/N(CCCl)CCCl)cc1
InChI=1S/C11H13Cl2N3O3/c12-5-8-15(9-6-13)14-7-1-2-10-3-4-11(19-10)16(17)18/h1-4,7H,5-6,8-9H2/b2-1+,14-7+
ZKWWRCVSLWBZMJ-KGYSUWQBSA-N
CSID:7844819, http://www.chemspider.com/Chemical-Structure.7844819.html (accessed 03:18, Mar 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.06 (Adapted Stein & Brown method) Melting Pt (deg C): 147.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.53E-007 (Modified Grain method) Subcooled liquid VP: 9.8E-006 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): 11.21 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 138.96 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-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.987E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -7.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0740 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0067 (months ) Biowin4 (Primary Survey Model) : 3.0964 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2083 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1929 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): 0.00131 Pa (9.8E-006 mm Hg) Log Koa (Koawin est ): 10.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0023 Octanol/air (Koa) model: 0.00306 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0766 Mackay model : 0.155 Octanol/air (Koa) model: 0.197 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.2259 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 77.8259 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.828 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.649 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.152E+004 Log Koc: 4.618 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 = 1.657 (BCF = 45.35) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 2.25E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.553E+005 hours (1.897E+004 days) Half-Life from Model Lake : 4.967E+006 hours (2.07E+005 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.0102 1.92 1000 Water 11.4 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.329 1.3e+004 0 Persistence Time: 2.38e+003 hr
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