ChemSpider 2D Image | Pigment Yellow 139 | C16H9N5O6

Pigment Yellow 139

  • Molecular FormulaC16H9N5O6
  • Average mass367.273 Da
  • Monoisotopic mass367.055298 Da
  • ChemSpider ID4590022

More details:






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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5'-(1H-isoindole-1,3(2H)-diylidene)bis- [ACD/Index Name]
253-256-2 [EINECS]
36888-99-0 [RN]
5,5'-(1H-Isoindol-1,3(2H)-diyliden)di(2,4,6(1H,3H,5H)-pyrimidintrion) [German] [ACD/IUPAC Name]
5,5'-(1H-Isoindole-1,3(2H)-diylidene)di(2,4,6(1H,3H,5H)-pyrimidinetrione) [ACD/IUPAC Name]
5,5'-(1H-Isoindole-1,3(2H)-diylidène)di(2,4,6(1H,3H,5H)-pyrimidinetrione) [French] [ACD/IUPAC Name]
5,5'-(1H-Isoindole-1,3(2H)-diylidene)dipyrimidine-2,4,6(1H,3H,5H)-trione
Pigment Yellow 139 [Wiki]
1,3-Di(2,4,6-trioxohexahydro-5-pyrimidinylidene)isoindole
5,5'-(1h-isoindole-1,3(2h)-diylidene)dibarbituric acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: -2.67
ACD/LogD (pH 5.5): -2.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.36
ACD/LogD (pH 7.4): -4.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 79.7±3.0 dyne/cm
Molar Volume: 216.4±3.0 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) =  -1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  981.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-025  (Modified Grain method)
    Subcooled liquid VP: 2.89E-021 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):  2.067e+005
       log Kow used: -1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5917e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-030 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.91  (KowWin est)
  Log Kaw used:  -32.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7265
   Biowin2 (Non-Linear Model)     :   0.2503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3144
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6317
 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):  3.85E-019 Pa (2.89E-021 mm Hg)
  Log Koa (Koawin est  ): 30.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E+012 
       Octanol/air (Koa) model:  6.49E+017 
   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 =  84.8935 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 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    :  5594
      Log Koc:  3.748 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.843E+030  hours   (4.101E+029 days)
    Half-Life from Model Lake : 1.074E+032  hours   (4.474E+030 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.56e-012       2.07         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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