- Double-bond stereo
2-{(1E)-N-[(3,5-Difluorophenyl)carbamoyl]ethanehydrazonoyl}nicotinic acid
C/C(=N\NC(=O)Nc1cc(cc(c1)F)F)/c2c(cccn2)C(=O)O
InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/b20-8+
IRJQWZWMQCVOLA-DNTJNYDQSA-N
CSID:4816775, http://www.chemspider.com/Chemical-Structure.4816775.html (accessed 20:04, Jun 1, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.85 (Adapted Stein & Brown method) Melting Pt (deg C): 211.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-009 (Modified Grain method) MP (exp database): 155 dec deg C Subcooled liquid VP: 3.11E-008 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): 14 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 63 mg/L ( deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92.396 mg/L Wat Sol (Exper. database match) = 63.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.587E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -16.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.282 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0093 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5203 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3814 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1456 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0906 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): 4.15E-006 Pa (3.11E-008 mm Hg) Log Koa (Koawin est ): 19.282 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.723 Octanol/air (Koa) model: 4.7E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.9220 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.862 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1640 Log Koc: 3.215 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: 3.21 (estimated) Volatilization from Water: Henry LC: 2.07E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.171E+014 hours (2.155E+013 days) Half-Life from Model Lake : 5.641E+015 hours (2.351E+014 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 3.93e-011 3.72 1000 Water 5.73 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 0.28 3.89e+004 0 Persistence Time: 7.04e+003 hr
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