ChemSpider 2D Image | N-Benzyl-4-{2-[(1-naphthyloxy)acetyl]hydrazino}-4-oxobutanamide | C23H23N3O4

N-Benzyl-4-{2-[(1-naphthyloxy)acetyl]hydrazino}-4-oxobutanamide

  • Molecular FormulaC23H23N3O4
  • Average mass405.446 Da
  • Monoisotopic mass405.168854 Da
  • ChemSpider ID3739834

More details:

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

Butanoic acid, 4-oxo-4-[(phenylmethyl)amino]-, 2-[2-(1-naphthalenyloxy)acetyl]hydrazide [ACD/Index Name]
N-Benzyl-4-{2-[(1-naphthyloxy)acetyl]hydrazino}-4-oxobutanamid [German] [ACD/IUPAC Name]
N-Benzyl-4-{2-[(1-naphthyloxy)acetyl]hydrazino}-4-oxobutanamide [ACD/IUPAC Name]
N-Benzyl-4-{2-[2-(1-naphtyloxy)acétyl]hydrazino}-4-oxobutanamide [French] [ACD/IUPAC Name]
443646-05-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD03168551
N-(2-naphthyloxyacetylamino)-N'-benzylbutane-1,4-diamide
N-Benzyl-3-{N'-[2-(naphthalen-1-yloxy)-acetyl]-hydrazinocarbonyl}-propionamide
N-benzyl-4-[2-(2-naphthalen-1-yloxyacetyl)hydrazinyl]-4-oxobutanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04599333 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 776.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 113.0±3.0 kJ/mol
    Flash Point: 423.5±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 113.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.62
    ACD/KOC (pH 5.5): 314.16
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.59
    ACD/KOC (pH 7.4): 313.72
    Polar Surface Area: 97 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 325.1±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-017  (Modified Grain method)
    Subcooled liquid VP: 3.89E-014 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):  56.37
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2489.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.912E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -17.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0247
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2128  (months      )
   Biowin4 (Primary Survey Model) :   3.5502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3540
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4101
 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):  5.19E-012 Pa (3.89E-014 mm Hg)
  Log Koa (Koawin est  ): 19.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E+005 
       Octanol/air (Koa) model:  2.29E+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 = 234.9114 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 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    :  1.01E+006
      Log Koc:  6.004 

 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 = 0.834 (BCF = 6.821)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.587E+016  hours   (1.911E+015 days)
    Half-Life from Model Lake : 5.004E+017  hours   (2.085E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       1.07e-005       1.09         1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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