ChemSpider 2D Image | N-(2,5-Dimethylphenyl)-4-[(2E)-2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-4-oxobutanamide | C19H20N4O5

N-(2,5-Dimethylphenyl)-4-[(2E)-2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-4-oxobutanamide

  • Molecular FormulaC19H20N4O5
  • Average mass384.386 Da
  • Monoisotopic mass384.143372 Da
  • ChemSpider ID12547130

  • Double-bond stereo - Double-bond stereo

More details:

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

Butanoic acid, 4-[(2,5-dimethylphenyl)amino]-4-oxo-, 2-[(1E)-(2-hydroxy-5-nitrophenyl)methylene]hydrazide [ACD/Index Name]
N-(2,5-Dimethylphenyl)-4-[(2E)-2-(2-hydroxy-5-nitrobenzyliden)hydrazino]-4-oxobutanamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethylphenyl)-4-[(2E)-2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-4-oxobutanamide [ACD/IUPAC Name]
N-(2,5-Diméthylphényl)-4-[(2E)-2-(2-hydroxy-5-nitrobenzylidène)hydrazino]-4-oxobutanamide [French] [ACD/IUPAC Name]
(E)-N-(2,5-dimethylphenyl)-4-(2-(2-hydroxy-5-nitrobenzylidene)hydrazinyl)-4-oxobutanamide
356105-31-2 [RN]
butanoic acid, 4-[(2,5-dimethylphenyl)amino]-4-oxo-, [(1E)-(2-hydroxy-5-nitrophenyl)methylene]hydrazide
butanoic acid, 4-[(2,5-dimethylphenyl)amino]-4-oxo-, [(2-hydroxy-5-nitrophenyl)methylene]hydrazide
MFCD03130896
N-(2,5-Dimethyl-phenyl)-3-(2-hydroxy-5-nitro-benzylidene-hydrazinocarbonyl)-propionamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.619
    Molar Refractivity: 102.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 68.55
    ACD/KOC (pH 5.5): 576.95
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 1.70
    ACD/KOC (pH 7.4): 14.26
    Polar Surface Area: 137 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 290.9±7.0 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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-016  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  58.39
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  531.65 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.330E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -17.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6948
   Biowin2 (Non-Linear Model)     :   0.4491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0326  (months      )
   Biowin4 (Primary Survey Model) :   3.2928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2069
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0962
 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):  2.6E-011 Pa (1.95E-013 mm Hg)
  Log Koa (Koawin est  ): 19.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+005 
       Octanol/air (Koa) model:  1.82E+007 
   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 =  58.0639 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.377E+004
      Log Koc:  4.641 

 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 = 1.460 (BCF = 28.87)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.389E+015  hours   (2.245E+014 days)
    Half-Life from Model Lake : 5.879E+016  hours   (2.45E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       1.05e-005       4.42         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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