ChemSpider 2D Image | Vat Yellow 4 | C24H12O2

Vat Yellow 4

  • Molecular FormulaC24H12O2
  • Average mass332.351 Da
  • Monoisotopic mass332.083740 Da
  • ChemSpider ID29142

More details:

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

C.I. Vat Yellow 4
128-66-5 [RN]
204-903-2 [EINECS]
Dibenzo[b,def]chrysene-7,14-dione [ACD/Index Name]
Dibenzo[c,pqr]tetraphen-7,14-dion [German] [ACD/IUPAC Name]
Dibenzo[c,pqr]tetraphene-7,14-dione [ACD/IUPAC Name]
Dibenzo[c,pqr]tétraphène-7,14-dione [French] [ACD/IUPAC Name]
Vat Yellow 4
"7,14-DIBENZPYRENEQUINONE"
[128-66-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8XO6A4G496 [DBID]
BRN 2000679 [DBID]
C.I. 59100 [DBID]
CCRIS 176 [DBID]
CI 59100 [DBID]
HSDB 4090 [DBID]
NCI-C03565 [DBID]
NSC 30987 [DBID]
NSC30987 [DBID]
UNII:8XO6A4G496 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 606.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 219.9±20.2 °C
Index of Refraction: 1.792
Molar Refractivity: 99.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 6.15
ACD/BCF (pH 5.5): 27972.37
ACD/KOC (pH 5.5): 53033.90
ACD/LogD (pH 7.4): 6.15
ACD/BCF (pH 7.4): 27972.37
ACD/KOC (pH 7.4): 53033.90
Polar Surface Area: 34 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 234.3±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-013  (Modified Grain method)
    MP  (exp database):  385 deg C
    Subcooled liquid VP: 1.55E-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):  0.002637
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6266e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.725E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -9.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6030
   Biowin2 (Non-Linear Model)     :   0.0681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0575
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0929
 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):  2.07E-007 Pa (1.55E-009 mm Hg)
  Log Koa (Koawin est  ): 15.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.5 
       Octanol/air (Koa) model:  1.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4761 E-12 cm3/molecule-sec
      Half-Life =     0.649 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.119E+004
      Log Koc:  4.910 

 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 = 3.299 (BCF = 1991)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.284E+008  hours   (5.352E+006 days)
    Half-Life from Model Lake : 1.401E+009  hours   (5.838E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.123           15.6         1000       
   Water     2.87            900          1000       
   Soil      38              1.8e+003     1000       
   Sediment  59              8.1e+003     0          
     Persistence Time: 3.06e+003 hr

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