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- Double-bond stereo
N'-{(E)-[3-(3,4-Dimethoxyphenyl)-1H-pyrazol-4-yl]methylene}-1-(ethylsulfonyl)-3-piperidinecarbohydrazide
CCS(=O)(=O)N1CCCC(C1)C(=O)N/N=C/c2c[nH]nc2c3ccc(c(c3)OC)OC
InChI=1S/C20H27N5O5S/c1-4-31(27,28)25-9-5-6-15(13-25)20(26)24-22-12-16-11-21-23-19(16)14-7-8-17(29-2)18(10-14)30-3/h7-8,10-12,15H,4-6,9,13H2,1-3H3,(H,21,23)(H,24,26)/b22-12+
VOPHQAFZBIGDFP-WSDLNYQXSA-N
CSID:12918891, http://www.chemspider.com/Chemical-Structure.12918891.html (accessed 22:14, Apr 23, 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) = 0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.36 (Adapted Stein & Brown method) Melting Pt (deg C): 300.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-016 (Modified Grain method) Subcooled liquid VP: 3.42E-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): 253.1 log Kow used: 0.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2103.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.42E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.684E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (KowWin est) Log Kaw used: -17.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7974 Biowin2 (Non-Linear Model) : 0.7544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0895 (months ) Biowin4 (Primary Survey Model) : 3.3534 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0696 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1902 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): 4.56E-011 Pa (3.42E-013 mm Hg) Log Koa (Koawin est ): 18.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.58E+004 Octanol/air (Koa) model: 5.79E+005 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 = 162.5371 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.790 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 : 2.136E+004 Log Koc: 4.330 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: 0.91 (estimated) Volatilization from Water: Henry LC: 8.42E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.474E+016 hours (6.143E+014 days) Half-Life from Model Lake : 1.608E+017 hours (6.701E+015 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 5.37e-006 1.58 1000 Water 44.3 1.44e+003 1000 Soil 55.6 2.88e+003 1000 Sediment 0.0931 1.3e+004 0 Persistence Time: 1.27e+003 hr
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