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- Double-bond stereo
Methyl (2E)-cyano{[4-(1-piperidinylsulfonyl)phenyl]hydrazono}acetate
COC(=O)/C(=N/Nc1ccc(cc1)S(=O)(=O)N2CCCCC2)/C#N
InChI=1S/C15H18N4O4S/c1-23-15(20)14(11-16)18-17-12-5-7-13(8-6-12)24(21,22)19-9-3-2-4-10-19/h5-8,17H,2-4,9-10H2,1H3/b18-14+
CXXCTGUBGXSLBK-NBVRZTHBSA-N
CSID:4893392, http://www.chemspider.com/Chemical-Structure.4893392.html (accessed 04:50, May 9, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.27 (Adapted Stein & Brown method) Melting Pt (deg C): 214.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-010 (Modified Grain method) Subcooled liquid VP: 2.27E-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): 10.62 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1721.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.551E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -7.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0619 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4827 (weeks-months) Biowin4 (Primary Survey Model) : 3.5060 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2170 Biowin6 (MITI Non-Linear Model): 0.0382 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0534 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): 3.03E-006 Pa (2.27E-008 mm Hg) Log Koa (Koawin est ): 11.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.991 Octanol/air (Koa) model: 0.0405 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 0.764 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.9449 E-12 cm3/molecule-sec Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.673 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 593.5 Log Koc: 2.773 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.792 (BCF = 61.89) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 2.58E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.248E+006 hours (1.77E+005 days) Half-Life from Model Lake : 4.634E+007 hours (1.931E+006 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 0.0712 7.35 1000 Water 13.6 900 1000 Soil 85.8 1.8e+003 1000 Sediment 0.537 8.1e+003 0 Persistence Time: 1.55e+003 hr
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