ChemSpider 2D Image | Naphtol Red | C26H22N4O4

Naphtol Red

  • Molecular FormulaC26H22N4O4
  • Average mass454.477 Da
  • Monoisotopic mass454.164093 Da
  • ChemSpider ID4514376
  • 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-éthoxyphényl)-3-oxo-3,4-dihydro-2-naphtalènecarboxamide [French] [ACD/IUPAC Name]
(4Z)-4-[(4-Carbamoylphenyl)hydrazono]-N-(2-ethoxyphenyl)-3-oxo-3,4-dihydro-2-naphthalenecarboxamide [ACD/IUPAC Name]
(4Z)-4-[(4-Carbamoylphenyl)hydrazono]-N-(2-ethoxyphenyl)-3-oxo-3,4-dihydro-2-naphthalincarboxamid [German] [ACD/IUPAC Name]
2-Naphthalenecarboxamide, 4-[2-[4-(aminocarbonyl)phenyl]hydrazinylidene]-N-(2-ethoxyphenyl)-3,4-dihydro-3-oxo-, (4Z)- [ACD/Index Name]
Naphtol Red [Wiki]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 127.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 282.35
ACD/KOC (pH 5.5): 1976.19
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 274.84
ACD/KOC (pH 7.4): 1923.60
Polar Surface Area: 123 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 345.0±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-017  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  1.881
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.097298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.402E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -19.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0902
   Biowin2 (Non-Linear Model)     :   0.9766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0058  (months      )
   Biowin4 (Primary Survey Model) :   3.6578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0809
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7858
 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-012 Pa (2.32E-014 mm Hg)
  Log Koa (Koawin est  ): 22.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E+005 
       Octanol/air (Koa) model:  8.59E+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 = 115.3717 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 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    :  5.054E+004
      Log Koc:  4.704 

 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 = 1.888 (BCF = 77.28)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.801E+017  hours   (3.25E+016 days)
    Half-Life from Model Lake :  8.51E+018  hours   (3.546E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       7.77e-007       1.9          1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr


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