ChemSpider 2D Image | N-(2-Chlorophenyl)-4-[2-(2-nitrobenzoyl)hydrazino]-4-oxobutanamide | C17H15ClN4O5

N-(2-Chlorophenyl)-4-[2-(2-nitrobenzoyl)hydrazino]-4-oxobutanamide

  • Molecular FormulaC17H15ClN4O5
  • Average mass390.778 Da
  • Monoisotopic mass390.073090 Da
  • ChemSpider ID2398372

More details:

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

Benzoic acid, 2-nitro-, 2-[4-[(2-chlorophenyl)amino]-1,4-dioxobutyl]hydrazide [ACD/Index Name]
N-(2-Chlorophenyl)-4-[2-(2-nitrobenzoyl)hydrazino]-4-oxobutanamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-4-[2-(2-nitrobenzoyl)hydrazino]-4-oxobutanamide [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)-4-[2-(2-nitrobenzoyl)hydrazino]-4-oxobutanamid [German] [ACD/IUPAC Name]
356770-16-6 [RN]
MFCD02759927
N-(2-chlorophenyl)-3-[N'-(2-nitrobenzoyl)hydrazinecarbonyl]propanamide
N-(2-CHLOROPHENYL)-3-[N`-(2-NITROBENZOYL)HYDRAZINECARBONYL]PROPANAMIDE
N-(2-chlorophenyl)-4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanamide
N-(2-Chloro-phenyl)-4-[N'-(2-nitro-benzoyl)-hydrazino]-4-oxo-butyramide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03219049 [DBID]
ZINC04691545 [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: 741.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.1±3.0 kJ/mol
    Flash Point: 402.1±32.9 °C
    Index of Refraction: 1.646
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.55
    ACD/KOC (pH 5.5): 161.69
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.45
    ACD/KOC (pH 7.4): 159.74
    Polar Surface Area: 133 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 270.0±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-016  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  43.53
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3217.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.622E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -18.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2842
   Biowin2 (Non-Linear Model)     :   0.0125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9052  (months      )
   Biowin4 (Primary Survey Model) :   3.2156  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7136
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0596
 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):  3.71E-011 Pa (2.78E-013 mm Hg)
  Log Koa (Koawin est  ): 18.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E+004 
       Octanol/air (Koa) model:  6.73E+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 =  20.2445 E-12 cm3/molecule-sec
      Half-Life =     0.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.340 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    :  1741
      Log Koc:  3.241 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.467E+016  hours   (3.111E+015 days)
    Half-Life from Model Lake : 8.146E+017  hours   (3.394E+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       1.31e-006       12.7         1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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