ChemSpider 2D Image | Pigment red 22 | C24H18N4O4

Pigment red 22

  • Molecular FormulaC24H18N4O4
  • Average mass426.424 Da
  • Monoisotopic mass426.132813 Da
  • ChemSpider ID16458441

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Naphthalenecarboxamide, 3-hydroxy-4-((2-methyl-5-nitrophenyl)azo)-N-phenyl-
2-Naphthalenecarboxamide, 3-hydroxy-4-[(E)-2-(2-methyl-5-nitrophenyl)diazenyl]-N-phenyl- [ACD/Index Name]
3-Hydroxy-4-((2-methyl-5-nitrophenyl)azo)-N-phenylnaphthalene-2-carboxamide
3-Hydroxy-4-((5-nitro-o-tolyl)azo)-2-naphthanilide
3-Hydroxy-4-[(E)-(2-méthyl-5-nitrophényl)diazényl]-N-phényl-2-naphtamide [French] [ACD/IUPAC Name]
3-Hydroxy-4-[(E)-(2-methyl-5-nitrophenyl)diazenyl]-N-phenyl-2-naphthamid [German] [ACD/IUPAC Name]
3-Hydroxy-4-[(E)-(2-methyl-5-nitrophenyl)diazenyl]-N-phenyl-2-naphthamide [ACD/IUPAC Name]
6448-95-9 [RN]
Pigment red 22
(E)-3-hydroxy-4-((2-methyl-5-nitrophenyl)diazenyl)-N-phenyl-2-naphthamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

81W2C75HEQ [DBID]
UNII:81W2C75HEQ [DBID]
UNII-81W2C75HEQ [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: 622.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 330.3±31.5 °C
Index of Refraction: 1.674
Molar Refractivity: 119.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16102.61
ACD/KOC (pH 5.5): 35717.44
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16100.26
ACD/KOC (pH 7.4): 35712.22
Polar Surface Area: 120 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 317.7±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) =  8.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-017  (Modified Grain method)
    Subcooled liquid VP: 7.71E-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):  0.0002742
       log Kow used: 8.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.799E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.23  (KowWin est)
  Log Kaw used:  -14.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5064
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7362  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4508
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2593
 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):  1.03E-011 Pa (7.71E-014 mm Hg)
  Log Koa (Koawin est  ): 22.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E+005 
       Octanol/air (Koa) model:  5.48E+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 =  23.7163 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.412 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    :  1.564E+005
      Log Koc:  5.194 

 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: 8.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.5E+012  hours   (2.708E+011 days)
    Half-Life from Model Lake : 7.091E+013  hours   (2.955E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0036          10.8         1000       
   Water     0.604           4.32e+003    1000       
   Soil      51.5            8.64e+003    1000       
   Sediment  47.9            3.89e+004    0          
     Persistence Time: 1.45e+004 hr

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