ChemSpider 2D Image | Vat Violet 13 | C28H14N2O4

Vat Violet 13

  • Molecular FormulaC28H14N2O4
  • Average mass442.422 Da
  • Monoisotopic mass442.095367 Da
  • ChemSpider ID70519

More details:

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

224-600-9 [EINECS]
4424-87-7 [RN]
benzo[1,2-c:4,5-c']diacridine-6,9,15,18(5H,14H)-tetraone
Benzo[1,2-c:4,5-c']diacridine-6,9,15,18(5H,14H)-tetrone [ACD/Index Name]
Chinolino[3',2':7,8]naphtho[2,3-c]acridin-6,9,15,18(5H,14H)-tetron [German] [ACD/IUPAC Name]
Quinoléino[3',2':7,8]naphto[2,3-c]acridine-6,9,15,18(5H,14H)-tétrone [French] [ACD/IUPAC Name]
Quinolino[3',2':7,8]naphtho[2,3-c]acridine-6,9,15,18(5H,14H)-tetrone [ACD/IUPAC Name]
Vat Violet 13
[4424-87-7] [RN]
Benzo(1,2-c:4,5-c')diacridine-6,9,15,18(5H,14H)-tetrone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 777.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 113.2±3.0 kJ/mol
    Flash Point: 269.8±33.0 °C
    Index of Refraction: 1.746
    Molar Refractivity: 120.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 5.59
    ACD/BCF (pH 5.5): 10335.83
    ACD/KOC (pH 5.5): 26005.05
    ACD/LogD (pH 7.4): 5.59
    ACD/BCF (pH 7.4): 10335.83
    ACD/KOC (pH 7.4): 26005.05
    Polar Surface Area: 92 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 69.9±3.0 dyne/cm
    Molar Volume: 297.4±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-016  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  0.007981
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9951e-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 :   3.24E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.889E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -19.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0967
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8616  (months      )
   Biowin4 (Primary Survey Model) :   2.9038  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3499
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4323
 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):  4.2E-011 Pa (3.15E-013 mm Hg)
  Log Koa (Koawin est  ): 24.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E+004 
       Octanol/air (Koa) model:  1.58E+012 
   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 = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 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    :  1.401E+006
      Log Koc:  6.146 

 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 = 2.255 (BCF = 179.8)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.801E+018  hours   (1.584E+017 days)
    Half-Life from Model Lake : 4.146E+019  hours   (1.728E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       8.32e-009       1.28         1000       
   Water     6.42            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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