ChemSpider 2D Image | Pigment Orange 5 | C16H10N4O5

Pigment Orange 5

  • Molecular FormulaC16H10N4O5
  • Average mass338.274 Da
  • Monoisotopic mass338.065125 Da
  • ChemSpider ID14678605

  • Double-bond stereo - Double-bond stereo

More details:

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

Pigment Orange 5
1-((2,4-dinitrophenyl)azo)-2-naphthalenol
1-((2,4-Dinitrophenyl)azo)-2-naphthol
1-[(2,4-dinitrophenyl)azo]-2-naphthol [EINECS]
1-[(E)-(2,4-Dinitrophenyl)diazenyl]-2-naphthol [ACD/IUPAC Name]
1-[(E)-(2,4-Dinitrophenyl)diazenyl]-2-naphthol [German] [ACD/IUPAC Name]
1-[(E)-(2,4-Dinitrophényl)diazényl]-2-naphtol [French] [ACD/IUPAC Name]
1-[(E)-(2,4-dinitrophenyl)diazenyl]naphthalen-2-ol
222-429-4 [EINECS]
2-Naphthalenol, 1-((2,4-dinitrophenyl)azo)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

12075 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 597.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 315.4±30.1 °C
    Index of Refraction: 1.712
    Molar Refractivity: 86.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1959.96
    ACD/KOC (pH 5.5): 7910.21
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1959.96
    ACD/KOC (pH 7.4): 7910.20
    Polar Surface Area: 137 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 70.7±7.0 dyne/cm
    Molar Volume: 222.0±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.16E-009 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):  0.1336
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-015  atm-m3/mole
   Group Method:   9.09E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.105E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -13.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1496
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8685  (months      )
   Biowin4 (Primary Survey Model) :   3.1298  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5771
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3702
 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):  1.55E-007 Pa (1.16E-009 mm Hg)
  Log Koa (Koawin est  ): 18.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.4 
       Octanol/air (Koa) model:  1.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5233 E-12 cm3/molecule-sec
      Half-Life =     0.610 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.972E+004
      Log Koc:  4.697 

 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: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.185E+011  hours   (4.936E+009 days)
    Half-Life from Model Lake : 1.292E+012  hours   (5.385E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       2.93e-005       14.6         1000       
   Water     3.21            1.44e+003    1000       
   Soil      55.7            2.88e+003    1000       
   Sediment  41.1            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

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