ChemSpider 2D Image | (4E)-4-[(2-Methoxy-5-nitrophenyl)hydrazono]-N-(3-nitrophenyl)-3-oxo-3,4-dihydro-2-naphthalenecarboxamide | C24H17N5O7


  • Molecular FormulaC24H17N5O7
  • Average mass487.421 Da
  • Monoisotopic mass487.112793 Da
  • ChemSpider ID5006103
  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-[(2-Méthoxy-5-nitrophényl)hydrazono]-N-(3-nitrophényl)-3-oxo-3,4-dihydro-2-naphtalènecarboxamide [French] [ACD/IUPAC Name]
(4E)-4-[(2-Methoxy-5-nitrophenyl)hydrazono]-N-(3-nitrophenyl)-3-oxo-3,4-dihydro-2-naphthalenecarboxamide [ACD/IUPAC Name]
(4E)-4-[(2-Methoxy-5-nitrophenyl)hydrazono]-N-(3-nitrophenyl)-3-oxo-3,4-dihydro-2-naphthalincarboxamid [German] [ACD/IUPAC Name]
2-Naphthalenecarboxamide, 3,4-dihydro-4-[2-(2-methoxy-5-nitrophenyl)hydrazinylidene]-N-(3-nitrophenyl)-3-oxo-, (4E)- [ACD/Index Name]
2-Naphthalenecarboxamide, 3-hydroxy-4-((2-methoxy-5-nitrophenyl)azo)-N-(3-nitrophenyl)-
2-Naphthanilide, 3-hydroxy-4-((2-methoxy-5-nitrophenyl)azo)-3'-nitro-
2-Napthalenecarboxamide, 3-hydroxy-4-((2-methoxy-5-nitrophenyl)azo)-N-(3-nitrophenyl)-

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

C.I. 12355 [DBID]
CI 12355 [DBID]
HSDB 4356 [DBID]
NCI-C60377 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.693
Molar Refractivity: 126.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1631.37
ACD/KOC (pH 5.5): 6930.10
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1299.19
ACD/KOC (pH 7.4): 5519.00
Polar Surface Area: 171 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 64.9±7.0 dyne/cm
Molar Volume: 329.4±7.0 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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-017  (Modified Grain method)
    Subcooled liquid VP: 4.79E-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):  0.01737
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.600E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -20.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2543
   Biowin2 (Non-Linear Model)     :   0.0116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6480  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1881  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5766
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5766
 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):  6.39E-012 Pa (4.79E-014 mm Hg)
  Log Koa (Koawin est  ): 25.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7E+005 
       Octanol/air (Koa) model:  2.3E+013 
   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 =  40.3722 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.179 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.169E+005
      Log Koc:  5.068 

 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 = 3.182 (BCF = 1521)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.504E+019  hours   (1.877E+018 days)
    Half-Life from Model Lake : 4.913E+020  hours   (2.047E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       1.9e-009        4.28         1000       
   Water     2.83            4.32e+003    1000       
   Soil      82.1            8.64e+003    1000       
   Sediment  15              3.89e+004    0          
     Persistence Time: 9.57e+003 hr


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