ChemSpider 2D Image | (4Z)-4-[(4-Carbamoylphenyl)hydrazono]-N-(2-methoxyphenyl)-3-oxo-3,4-dihydro-2-naphthalenecarboxamide | C25H20N4O4

(4Z)-4-[(4-Carbamoylphenyl)hydrazono]-N-(2-methoxyphenyl)-3-oxo-3,4-dihydro-2-naphthalenecarboxamide

  • Molecular FormulaC25H20N4O4
  • Average mass440.451 Da
  • Monoisotopic mass440.148468 Da
  • ChemSpider ID7851771

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-[(4-Carbamoylphényl)hydrazono]-N-(2-méthoxyphényl)-3-oxo-3,4-dihydro-2-naphtalènecarboxamide [French] [ACD/IUPAC Name]
(4Z)-4-[(4-Carbamoylphenyl)hydrazono]-N-(2-methoxyphenyl)-3-oxo-3,4-dihydro-2-naphthalenecarboxamide [ACD/IUPAC Name]
(4Z)-4-[(4-Carbamoylphenyl)hydrazono]-N-(2-methoxyphenyl)-3-oxo-3,4-dihydro-2-naphthalincarboxamid [German] [ACD/IUPAC Name]
2-Naphthalenecarboxamide, 4-[2-[4-(aminocarbonyl)phenyl]hydrazinylidene]-3,4-dihydro-N-(2-methoxyphenyl)-3-oxo-, (4Z)- [ACD/Index Name]
(4Z)-4-[2-(4-CARBAMOYLPHENYL)HYDRAZIN-1-YLIDENE]-N-(2-METHOXYPHENYL)-3-OXONAPHTHALENE-2-CARBOXAMIDE
2-Hydrosy-1-((4-carboxamidophenyl)azo)-N-(2-methoxyphenyl)-3-naphthalenecarboxamide
2-Naphthalenecarboxamide, 3-hydroxy-4-((4-phenylcarboxyamide)azo)-N-(2-methoxyphenyl)-
2-Naphthalenecarboxamide, 4-((4-(aminocarbonyl)phenyl)azo)-3-hydroxy-N-(2-methoxyphenyl)-
36968-27-1 [RN]
4-((4-(Aminocarbonyl)phenyl)azo)-3-hydroxy-N-(2-methoxyphenyl)-2-naphthalenecarboxamide
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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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.667
Molar Refractivity: 122.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.86
ACD/KOC (pH 5.5): 1189.07
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.16
ACD/KOC (pH 7.4): 1157.38
Polar Surface Area: 123 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 329.0±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-017  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  6.059
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.468E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -19.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0969
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0368  (months      )
   Biowin4 (Primary Survey Model) :   3.6780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0732
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8118
 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):  6.36E-012 Pa (4.77E-014 mm Hg)
  Log Koa (Koawin est  ): 22.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E+005 
       Octanol/air (Koa) model:  3.71E+009 
   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 = 110.0279 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 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    :  2.74E+004
      Log Koc:  4.438 

 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 = 1.510 (BCF = 32.35)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+018  hours   (4.267E+016 days)
    Half-Life from Model Lake : 1.117E+019  hours   (4.654E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       2.92e-007       1.98         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

Click to predict properties on the Chemicalize site


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