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- Double-bond stereo
(2E)-2-(4,5-Dimethoxy-2-nitrobenzylidene)-N-phenylhydrazinecarboxamide
COC1=C(C=C(C(=C1)/C=N/NC(=O)NC2=CC=CC=C2)[N+](=O)[O-])OC
InChI=1S/C16H16N4O5/c1-24-14-8-11(13(20(22)23)9-15(14)25-2)10-17-19-16(21)18-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,18,19,21)/b17-10+
NIEXGWXACDDKOY-LICLKQGHSA-N
CSID:5280260, http://www.chemspider.com/Chemical-Structure.5280260.html (accessed 12:02, May 11, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.87 (Adapted Stein & Brown method) Melting Pt (deg C): 217.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-010 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 11.95 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7781 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.00E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.232E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -13.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6705 Biowin2 (Non-Linear Model) : 0.8706 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1744 (months ) Biowin4 (Primary Survey Model) : 3.4017 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0608 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4022 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): 2.05E-006 Pa (1.54E-008 mm Hg) Log Koa (Koawin est ): 16.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46 Octanol/air (Koa) model: 5.75E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.7726 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.432 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2576 Log Koc: 3.411 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 = 1.427 (BCF = 26.72) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 6E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.811E+012 hours (7.545E+010 days) Half-Life from Model Lake : 1.975E+013 hours (8.231E+011 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 2.66e-007 4.86 1000 Water 12.2 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.177 1.3e+004 0 Persistence Time: 2.56e+003 hr
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