- Double-bond stereo
3-[(2Z)-2-(2-Butanylidene)hydrazino]-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazine
N\1=C2\C(=C/C(N/N=C(/C)CC)N/1)CCCCC2
InChI=1S/C13H22N4/c1-3-10(2)14-16-13-9-11-7-5-4-6-8-12(11)15-17-13/h9,13,16-17H,3-8H2,1-2H3/b14-10-
BQMPYVCGAVPWFG-UVTDQMKNSA-N
CSID:7852613, http://www.chemspider.com/Chemical-Structure.7852613.html (accessed 14:18, Mar 29, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.60 (Adapted Stein & Brown method) Melting Pt (deg C): 139.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-006 (Modified Grain method) Subcooled liquid VP: 1.96E-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): 10.91 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4963 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.05E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.900E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -3.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6360 Biowin2 (Non-Linear Model) : 0.4209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6813 (weeks-months) Biowin4 (Primary Survey Model) : 3.5096 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1825 Biowin6 (MITI Non-Linear Model): 0.0636 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0688 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): 0.00261 Pa (1.96E-005 mm Hg) Log Koa (Koawin est ): 7.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00115 Octanol/air (Koa) model: 1.02E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0398 Mackay model : 0.0841 Octanol/air (Koa) model: 0.000812 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 388.9750 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.798 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.082E+004 Log Koc: 4.784 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 = 2.385 (BCF = 242.8) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 6.05E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 149.7 hours (6.238 days) Half-Life from Model Lake : 1762 hours (73.4 days) Removal In Wastewater Treatment: Total removal: 30.72 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.16 percent Total to Air: 0.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0255 0.561 1000 Water 16.7 900 1000 Soil 79.3 1.8e+003 1000 Sediment 4.03 8.1e+003 0 Persistence Time: 1.08e+003 hr
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