ChemSpider 2D Image | 4-[2-(2-Nitrobenzoyl)hydrazino]-4-oxo-N-phenylbutanamide | C17H16N4O5

4-[2-(2-Nitrobenzoyl)hydrazino]-4-oxo-N-phenylbutanamide

  • Molecular FormulaC17H16N4O5
  • Average mass356.333 Da
  • Monoisotopic mass356.112061 Da
  • ChemSpider ID2951446

More details:

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

3-[N'-(2-nitrobenzoyl)hydrazinecarbonyl]-N-phenylpropanamide
4-[2-(2-Nitrobenzoyl)hydrazino]-4-oxo-N-phenylbutanamid [German] [ACD/IUPAC Name]
4-[2-(2-Nitrobenzoyl)hydrazino]-4-oxo-N-phenylbutanamide [ACD/IUPAC Name]
4-[2-(2-Nitrobenzoyl)hydrazino]-4-oxo-N-phénylbutanamide [French] [ACD/IUPAC Name]
4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxo-N-phenylbutanamide
Benzoic acid, 2-nitro-, 2-[1,4-dioxo-4-(phenylamino)butyl]hydrazide [ACD/Index Name]
3-[N`-(2-NITROBENZOYL)HYDRAZINECARBONYL]-N-PHENYLPROPANAMIDE
4-[N'-(2-Nitro-benzoyl)-hydrazino]-4-oxo-N-phenyl-butyramide
4-{2-[(2-nitrophenyl)carbonyl]hydrazinyl}-4-oxo-N-phenylbutanamide
MFCD02151638
More...

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

ZINC04508664 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 733.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.1±3.0 kJ/mol
    Flash Point: 397.6±32.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 93.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.29
    ACD/KOC (pH 5.5): 98.73
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.24
    ACD/KOC (pH 7.4): 97.55
    Polar Surface Area: 133 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 258.0±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-016  (Modified Grain method)
    Subcooled liquid VP: 8.75E-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):  82.94
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.099E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -18.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6111
   Biowin2 (Non-Linear Model)     :   0.4826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2099  (months      )
   Biowin4 (Primary Survey Model) :   3.4356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6091
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5346
 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):  1.17E-010 Pa (8.75E-013 mm Hg)
  Log Koa (Koawin est  ): 18.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E+004 
       Octanol/air (Koa) model:  4.15E+005 
   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 =  29.0357 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.420 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    :  1053
      Log Koc:  3.022 

 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: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.288E+016  hours   (2.203E+015 days)
    Half-Life from Model Lake : 5.769E+017  hours   (2.404E+016 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       5.3e-007        8.84         1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement