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- Double-bond stereo
N'-[(2E)-1,3,4,5,6-Pentahydroxy-2-hexanylidene]isonicotinohydrazide
O=C(N\N=C(\C(O)C(O)C(O)CO)CO)c1ccncc1
InChI=1S/C12H17N3O6/c16-5-8(10(19)11(20)9(18)6-17)14-15-12(21)7-1-3-13-4-2-7/h1-4,9-11,16-20H,5-6H2,(H,15,21)/b14-8+
PHKGJXCEXMENNW-RIYZIHGNSA-N
CSID:7849299, http://www.chemspider.com/Chemical-Structure.7849299.html (accessed 03:33, 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) = -2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.06 (Adapted Stein & Brown method) Melting Pt (deg C): 244.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-016 (Modified Grain method) Subcooled liquid VP: 1.05E-013 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): 1.975e+005 log Kow used: -2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.733E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.94 (KowWin est) Log Kaw used: -19.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.128 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2441 Biowin2 (Non-Linear Model) : 0.9376 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1235 (weeks ) Biowin4 (Primary Survey Model) : 4.0445 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5737 Biowin6 (MITI Non-Linear Model): 0.3744 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3137 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.4E-011 Pa (1.05E-013 mm Hg) Log Koa (Koawin est ): 16.128 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E+005 Octanol/air (Koa) model: 3.3E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.3968 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 50.75 Log Koc: 1.705 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 = 0.500 (BCF = 3.162) log Kow used: -2.94 (estimated) Volatilization from Water: Henry LC: 2.09E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.846E+017 hours (2.019E+016 days) Half-Life from Model Lake : 5.287E+018 hours (2.203E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.85e-007 5.65 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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