ChemSpider 2D Image | P.R.266F7RK | C26H22N4O4

P.R.266F7RK

  • Molecular FormulaC26H22N4O4
  • Average mass454.477 Da
  • Monoisotopic mass454.164093 Da
  • ChemSpider ID17215556

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[[4-(Aminocarbonyl)phenyl]azo]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
2786-76-7 [RN]
2-Naphthalenecarboxamide, 4-((4-(aminocarbonyl)phenyl)azo)-N-(2-ethoxyphenyl)-3-hydroxy-
2-naphthalenecarboxamide, 4-[(E)-[4-(aminocarbonyl)phenyl]azo]-N-(2-ethoxyphenyl)-3-hydroxy-
2-Naphthalenecarboxamide, 4-[(E)-2-[4-(aminocarbonyl)phenyl]diazenyl]-N-(2-ethoxyphenyl)-3-hydroxy- [ACD/Index Name]
2-Naphthalenecarboxamide, 4-[[4-(aminocarbonyl)phenyl]azo]-N-(2-ethoxyphenyl)-3-hydroxy-
4-((4-(Aminocarbonyl)phenyl)azo)-N-(2-ethoxyphenyl)-3-hydroxy-2-naphthalenecarboxamide
4-((4-(Aminocarbonyl)phenyl)azo)-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
4-[(E)-(4-Carbamoylphényl)diazényl]-N-(2-éthoxyphényl)-3-hydroxy-2-naphtamide [French] [ACD/IUPAC Name]
4-[(E)-(4-Carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxy-2-naphthamid [German] [ACD/IUPAC Name]
More...

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

54O6PK8790 [DBID]
UNII:54O6PK8790 [DBID]
UNII-54O6PK8790 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 663.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 354.9±31.5 °C
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: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2554.39
ACD/KOC (pH 5.5): 9561.25
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2554.66
ACD/KOC (pH 7.4): 9562.29
Polar Surface Area: 126 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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  745.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-019  (Modified Grain method)
    Subcooled liquid VP: 3.77E-016 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):  0.01352
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.414E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -16.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9574
   Biowin2 (Non-Linear Model)     :   0.0421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7843  (months      )
   Biowin4 (Primary Survey Model) :   3.6669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0165
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3351
 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):  5.03E-014 Pa (3.77E-016 mm Hg)
  Log Koa (Koawin est  ): 22.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E+007 
       Octanol/air (Koa) model:  3.02E+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 =  30.6599 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.426E+004
      Log Koc:  4.535 

 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 = 1.000 (BCF = 10)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.726E+014  hours   (2.386E+013 days)
    Half-Life from Model Lake : 6.246E+015  hours   (2.603E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.0231          8.37         1000       
   Water     2.45            1.44e+003    1000       
   Soil      46.4            2.88e+003    1000       
   Sediment  51.1            1.3e+004     0          
     Persistence Time: 4.83e+003 hr

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