ChemSpider 2D Image | N'-(4-Nitrophenyl)-1-naphthohydrazide | C17H13N3O3

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

  • Molecular FormulaC17H13N3O3
  • Average mass307.303 Da
  • Monoisotopic mass307.095703 Da
  • ChemSpider ID2362610

More details:






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

1-Naphthalenecarboxylic acid, 2-(4-nitrophenyl)hydrazide [ACD/Index Name]
N'-(4-Nitrophenyl)-1-naphthohydrazid [German] [ACD/IUPAC Name]
N'-(4-Nitrophenyl)-1-naphthohydrazide [ACD/IUPAC Name]
N'-(4-Nitrophényl)-1-naphtohydrazide [French] [ACD/IUPAC Name]
332410-34-1 [RN]
AC1MJ8FN
AGN-PC-0KPCKK
AKOS000611860
MCULE-4605211696
MolPort-001-886-525
More...

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

AG-690/11142451 [DBID]
BAS 00464626 [DBID]
ZINC04117781 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 483.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.4±24.0 °C
Index of Refraction: 1.728
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.09
ACD/KOC (pH 5.5): 1285.68
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.21
ACD/KOC (pH 7.4): 1311.37
Polar Surface Area: 87 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 65.3±3.0 dyne/cm
Molar Volume: 223.1±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-011  (Modified Grain method)
    Subcooled liquid VP: 5.74E-009 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):  2.836
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.860E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -13.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2962
   Biowin2 (Non-Linear Model)     :   0.0206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6723
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4277
 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):  7.65E-007 Pa (5.74E-009 mm Hg)
  Log Koa (Koawin est  ): 17.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.92 
       Octanol/air (Koa) model:  4.94E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5218 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8754
      Log Koc:  3.942 

 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 = 2.540 (BCF = 346.9)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.21E+011  hours   (2.171E+010 days)
    Half-Life from Model Lake : 5.684E+012  hours   (2.368E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       3.23e-006       8.41         1000       
   Water     10.6            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  4.09            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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