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- Double-bond stereo
3-[2-(1-Naphthylmethoxy)phenyl]-N'-[(E)-phenylmethylene]-1H-pyrazole-5-carbohydrazide
c1ccc(cc1)/C=N/NC(=O)c2cc(n[nH]2)c3ccccc3OCc4cccc5c4cccc5
InChI=1S/C28H22N4O2/c33-28(32-29-18-20-9-2-1-3-10-20)26-17-25(30-31-26)24-15-6-7-16-27(24)34-19-22-13-8-12-21-11-4-5-14-23(21)22/h1-18H,19H2,(H,30,31)(H,32,33)/b29-18+
JDXDRENCXAYJAR-RDRPBHBLSA-N
CSID:5275971, http://www.chemspider.com/Chemical-Structure.5275971.html (accessed 00:17, Jul 6, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 721.76 (Adapted Stein & Brown method) Melting Pt (deg C): 316.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-017 (Modified Grain method) Subcooled liquid VP: 4.35E-014 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): 0.02715 log Kow used: 5.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024902 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.999E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.58 (KowWin est) Log Kaw used: -15.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7950 Biowin2 (Non-Linear Model) : 0.6716 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1763 (months ) Biowin4 (Primary Survey Model) : 3.2855 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3467 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3643 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): 5.8E-012 Pa (4.35E-014 mm Hg) Log Koa (Koawin est ): 20.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.17E+005 Octanol/air (Koa) model: 1.95E+008 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 = 113.1596 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.134 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 : 5.436E+006 Log Koc: 6.735 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 = 3.593 (BCF = 3919) log Kow used: 5.58 (estimated) Volatilization from Water: Henry LC: 1.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.057E+014 hours (4.406E+012 days) Half-Life from Model Lake : 1.154E+015 hours (4.806E+013 days) Removal In Wastewater Treatment: Total removal: 89.21 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.46 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 0.00174 2.27 1000 Water 3.79 1.44e+003 1000 Soil 58.5 2.88e+003 1000 Sediment 37.7 1.3e+004 0 Persistence Time: 4.35e+003 hr
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