ChemSpider 2D Image | N-(2,5-Dimethylphenyl)-4-[2-(3-nitrobenzoyl)hydrazino]-4-oxobutanamide | C19H20N4O5

N-(2,5-Dimethylphenyl)-4-[2-(3-nitrobenzoyl)hydrazino]-4-oxobutanamide

  • Molecular FormulaC19H20N4O5
  • Average mass384.386 Da
  • Monoisotopic mass384.143372 Da
  • ChemSpider ID3877521

More details:

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

Benzoic acid, 3-nitro-, 2-[4-[(2,5-dimethylphenyl)amino]-1,4-dioxobutyl]hydrazide [ACD/Index Name]
N-(2,5-Dimethylphenyl)-4-[2-(3-nitrobenzoyl)hydrazino]-4-oxobutanamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethylphenyl)-4-[2-(3-nitrobenzoyl)hydrazino]-4-oxobutanamide [ACD/IUPAC Name]
N-(2,5-Diméthylphényl)-4-[2-(3-nitrobenzoyl)hydrazino]-4-oxobutanamide [French] [ACD/IUPAC Name]
N-(2,5-dimethylphenyl)-4-[2-(3-nitrobenzoyl)hydrazinyl]-4-oxobutanamide
356525-53-6 [RN]
AC1NFV3E
AGN-PC-0LFIB7
ARONIS002224
CHEMBL1477700
More...

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

AN-329/40614456 [DBID]
MLS000538758 [DBID]
SMR000160579 [DBID]
ZINC04656964 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 692.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.5±3.0 kJ/mol
    Flash Point: 372.8±31.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.37
    ACD/KOC (pH 5.5): 268.56
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.21
    ACD/KOC (pH 7.4): 266.02
    Polar Surface Area: 133 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 290.6±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-016  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  94.61
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1385.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.447E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -17.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5790
   Biowin2 (Non-Linear Model)     :   0.2473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9762  (months      )
   Biowin4 (Primary Survey Model) :   3.2531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6261
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3054
 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):  2.8E-011 Pa (2.1E-013 mm Hg)
  Log Koa (Koawin est  ): 19.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+005 
       Octanol/air (Koa) model:  6.22E+006 
   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 =  56.6937 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.264 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    :  2762
      Log Koc:  3.441 

 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 = 0.397 (BCF = 2.493)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.519E+016  hours   (1.883E+015 days)
    Half-Life from Model Lake :  4.93E+017  hours   (2.054E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.36e-006       4.53         1000       
   Water     36.3            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement