ChemSpider 2D Image | (E)-4-(2-Nicotinoylhydrazinyl)-4-Oxobut-2-Enoic Acid | C10H9N3O4

(E)-4-(2-Nicotinoylhydrazinyl)-4-Oxobut-2-Enoic Acid

  • Molecular FormulaC10H9N3O4
  • Average mass235.196 Da
  • Monoisotopic mass235.059311 Da
  • ChemSpider ID1270748
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-4-Oxo-4-[2-(3-pyridinylcarbonyl)hydrazino]-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-Oxo-4-[2-(3-pyridinylcarbonyl)hydrazino]-2-butensäure [German] [ACD/IUPAC Name]
(2E)-4-Oxo-4-[2-(pyridin-3-ylcarbonyl)hydrazino]but-2-enoic acid
(E)-4-(2-Nicotinoylhydrazinyl)-4-Oxobut-2-Enoic Acid
2-Butenedioic acid, mono[2-(3-pyridinylcarbonyl)hydrazide], (2E)- [ACD/Index Name]
Acide (2E)-4-oxo-4-[2-(3-pyridinylcarbonyl)hydrazino]-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-3-[N-(3-pyridylcarbonylamino)carbamoyl]prop-2-enoic acid
(2E)-4-oxo-4-[(pyridin-3-yl)formohydrazido]but-2-enoic acid
(2E)-4-oxo-4-[2-(pyridin-3-ylcarbonyl)hydrazinyl]but-2-enoic acid
(E)-4-oxo-4-[2-(pyridine-3-carbonyl)hydrazinyl]but-2-enoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 591.2±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 311.3±29.0 °C
    Index of Refraction: 1.601
    Molar Refractivity: 57.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.30
    ACD/LogD (pH 5.5): -3.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 108 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 166.7±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -0.32
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  516.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  220.46  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.37E-011  (Modified Grain method)
        Subcooled liquid VP: 1.03E-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):  2608
           log Kow used: -0.32 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.53E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.932E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.32  (KowWin est)
      Log Kaw used:  -17.204  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.884
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5537
       Biowin2 (Non-Linear Model)     :   0.2098
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8298  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8752  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1676
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1352
     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):  1.37E-006 Pa (1.03E-008 mm Hg)
      Log Koa (Koawin est  ): 16.884
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.18 
           Octanol/air (Koa) model:  1.88E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.987 
           Mackay model           :  0.994 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  18.7663 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  19.6973 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    6.839 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    6.516 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
          Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  14.58
          Log Koc:  1.164 
    
     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: -0.32 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.53E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.869E+015  hours   (2.445E+014 days)
        Half-Life from Model Lake : 6.402E+016  hours   (2.668E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       4.55e-010       13.1         1000       
       Water     38.7            360          1000       
       Soil      61.2            720          1000       
       Sediment  0.0712          3.24e+003    0          
         Persistence Time: 581 hr
    
    
    
    
                        

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