ChemSpider 2D Image | Pigment Orange 64 | C12H10N6O4

Pigment Orange 64

  • Molecular FormulaC12H10N6O4
  • Average mass302.246 Da
  • Monoisotopic mass302.076355 Da
  • ChemSpider ID20130059

  • Double-bond stereo - Double-bond stereo

More details:

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

Pigment Orange 64
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-((2,3-dihydro-6-methyl-2-oxo-1H-benzimidazol-5-yl)azo)-
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(E)-2-(2,3-dihydro-6-methyl-2-oxo-1H-benzimidazol-5-yl)diazenyl]- [ACD/Index Name]
276-344-2 [EINECS]
5-((2,3-Dihydro-6-methyl-2-oxo-1H-benzimidazol-5-yl)azo)barbituricacid
5-[(2,3-dihydro-6-methyl-2-oxo-1H-benzimidazol-5-yl)azo]barbituric acid
5-[(E)-(6-Methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)diazenyl]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-[(E)-(6-Méthyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)diazényl]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-[(E)-(6-Methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)diazenyl]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-[2-(2,3-Dihydro-6-methyl-2-oxo-1H-benzimidazol-5-yl)diazenyl]-2,4,6(1H,3H,5H)-pyrimidinetrione
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.879
Molar Refractivity: 71.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.15
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 93.0±7.0 dyne/cm
Molar Volume: 156.8±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-016  (Modified Grain method)
    Subcooled liquid VP: 1.82E-013 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):  1.78e+004
       log Kow used: -0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.959E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -23.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3613
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2286  (months      )
   Biowin4 (Primary Survey Model) :   3.3574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1656
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4274
 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):  2.43E-011 Pa (1.82E-013 mm Hg)
  Log Koa (Koawin est  ): 23.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+005 
       Octanol/air (Koa) model:  3.13E+010 
   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 =   4.2273 E-12 cm3/molecule-sec
      Half-Life =     2.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.786E+022  hours   (1.161E+021 days)
    Half-Life from Model Lake : 3.039E+023  hours   (1.266E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.9e-012        60.7         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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