ChemSpider 2D Image | N-(4-{[2-(1-Naphthylacetyl)hydrazino]carbonyl}phenyl)benzamide | C26H21N3O3

N-(4-{[2-(1-Naphthylacetyl)hydrazino]carbonyl}phenyl)benzamide

  • Molecular FormulaC26H21N3O3
  • Average mass423.463 Da
  • Monoisotopic mass423.158295 Da
  • ChemSpider ID2546082

More details:

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

1-Naphthaleneacetic acid, 2-[4-(benzoylamino)benzoyl]hydrazide [ACD/Index Name]
N-(4-{[2-(1-Naphthylacetyl)hydrazino]carbonyl}phenyl)benzamid [German] [ACD/IUPAC Name]
N-(4-{[2-(1-Naphthylacetyl)hydrazino]carbonyl}phenyl)benzamide [ACD/IUPAC Name]
N-[4-({2-[2-(1-Naphtyl)acétyl]hydrazino}carbonyl)phényl]benzamide [French] [ACD/IUPAC Name]
2-naphthyl-N-{[4-(phenylcarbonylamino)phenyl]carbonylamino}acetamide
651709-92-1 [RN]
MFCD04107213
N-(4-{[2-(naphthalen-1-ylacetyl)hydrazinyl]carbonyl}phenyl)benzamide
N-[4-({2-[2-(1-naphthyl)acetyl]hydrazino}carbonyl)phenyl]benzamide
N-[4-[[(2-naphthalen-1-ylacetyl)amino]carbamoyl]phenyl]benzamide
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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: 656.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±3.0 kJ/mol
    Flash Point: 208.0±31.7 °C
    Index of Refraction: 1.693
    Molar Refractivity: 125.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 273.25
    ACD/KOC (pH 5.5): 1930.59
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 273.09
    ACD/KOC (pH 7.4): 1929.52
    Polar Surface Area: 87 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 325.9±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  760.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-018  (Modified Grain method)
    Subcooled liquid VP: 3.82E-015 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):  1.006
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.536E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -17.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9389
   Biowin2 (Non-Linear Model)     :   0.8872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1563  (months      )
   Biowin4 (Primary Survey Model) :   3.3786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7183
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1623
 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):  5.09E-013 Pa (3.82E-015 mm Hg)
  Log Koa (Koawin est  ): 21.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E+006 
       Octanol/air (Koa) model:  5.75E+008 
   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 =  78.4695 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.636 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    :  8.482E+004
      Log Koc:  4.929 

 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 = 2.309 (BCF = 203.7)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.419E+016  hours   (5.913E+014 days)
    Half-Life from Model Lake : 1.548E+017  hours   (6.451E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.000264        3.27         1000       
   Water     8.62            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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