ChemSpider 2D Image | N'-(4-Methoxybenzoyl)-1-naphthohydrazide | C19H16N2O3

N'-(4-Methoxybenzoyl)-1-naphthohydrazide

  • Molecular FormulaC19H16N2O3
  • Average mass320.342 Da
  • Monoisotopic mass320.116089 Da
  • ChemSpider ID87368

More details:

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

1-(4-Methoxybenzoyl)-2-(1-naphthoyl)hydrazine
1-(p-Methoxybenzoyl)-2-(1-naphthoyl)hydrazine
1-Naphthalenecarboxylic acid, 2-(4-methoxybenzoyl)hydrazide [ACD/Index Name]
280-991-6 [EINECS]
83833-17-4 [RN]
Hydrazine, 1-(p-methoxybenzoyl)-2-(1-naphthoyl)-
MFCD00021530 [MDL number]
N'-(4-Methoxybenzoyl)-1-naphthohydrazid [German] [ACD/IUPAC Name]
N'-(4-Methoxybenzoyl)-1-naphthohydrazide [ACD/IUPAC Name]
N'-(4-Méthoxybenzoyl)-1-naphtohydrazide [French] [ACD/IUPAC Name]
More...

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

BAS 00753188 [DBID]
NSC88898 [DBID]
ZINC00321025 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37/39 Alfa Aesar A18584
      26-37-60 Alfa Aesar A18584
      36/37/38 Alfa Aesar A18584
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18584
      H315-H319-H335 Alfa Aesar A18584
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18584
      Warning Alfa Aesar A18584
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18584

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

Density: 1.3±0.1 g/cm3
Boiling Point: 611.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 323.4±29.3 °C
Index of Refraction: 1.646
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.80
ACD/KOC (pH 5.5): 603.28
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.76
ACD/KOC (pH 7.4): 602.82
Polar Surface Area: 67 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 256.1±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-013  (Modified Grain method)
    Subcooled liquid VP: 2.32E-010 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):  10.06
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.440E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -11.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7269
   Biowin2 (Non-Linear Model)     :   0.6700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4331  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3278
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1152
 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):  3.09E-008 Pa (2.32E-010 mm Hg)
  Log Koa (Koawin est  ): 15.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97 
       Octanol/air (Koa) model:  327 
   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 =  51.1229 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.511 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    :  6221
      Log Koc:  3.794 

 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 = 1.975 (BCF = 94.45)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.93E+010  hours   (8.041E+008 days)
    Half-Life from Model Lake : 2.105E+011  hours   (8.772E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.00257         5.02         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.792           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

Click to predict properties on the Chemicalize site


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