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1-[2-(4-Methyl-3-penten-2-ylidene)hydrazino]phthalazine
CC(=CC(=NNc1c2ccccc2cnn1)C)C
InChI=1S/C14H16N4/c1-10(2)8-11(3)16-18-14-13-7-5-4-6-12(13)9-15-17-14/h4-9H,1-3H3,(H,17,18)
DQGFCLJXYFXXIJ-UHFFFAOYSA-N
CSID:2369, http://www.chemspider.com/Chemical-Structure.2369.html (accessed 09:21, Jun 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.95 (Adapted Stein & Brown method) Melting Pt (deg C): 153.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-007 (Modified Grain method) Subcooled liquid VP: 4.25E-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): 23.46 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 611.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.817E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -7.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6331 Biowin2 (Non-Linear Model) : 0.4004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6681 (weeks-months) Biowin4 (Primary Survey Model) : 3.5010 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0457 Biowin6 (MITI Non-Linear Model): 0.0236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0467 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): 0.000567 Pa (4.25E-006 mm Hg) Log Koa (Koawin est ): 10.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00529 Octanol/air (Koa) model: 0.0202 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.161 Mackay model : 0.298 Octanol/air (Koa) model: 0.618 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.0945 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.979 Hrs 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): 0.229 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.843E+004 Log Koc: 4.266 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 = 2.056 (BCF = 113.8) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 1.13E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.032E+005 hours (3.347E+004 days) Half-Life from Model Lake : 8.762E+006 hours (3.651E+005 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 0.00867 1.28 1000 Water 12.5 900 1000 Soil 86.4 1.8e+003 1000 Sediment 1.09 8.1e+003 0 Persistence Time: 1.66e+003 hr
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