ChemSpider 2D Image | Perinone | C26H12N4O2

Perinone

  • Molecular FormulaC26H12N4O2
  • Average mass412.399 Da
  • Monoisotopic mass412.096039 Da
  • ChemSpider ID70517

More details:

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

224-597-4 [EINECS]
4-26-00-02613 [Beilstein]
4424-06-0 [RN]
61891 [Beilstein]
Bisbenzimidazo[2,1-b:2',1'-i]benzo[lmn][3,8]phenanthrolin-8,17-dion [German] [ACD/IUPAC Name]
Bisbenzimidazo[2,1-b:2',1'-i]benzo[lmn][3,8]phenanthroline-8,17-dione [ACD/Index Name] [ACD/IUPAC Name]
Bisbenzimidazo[2,1-b:2',1'-i]benzo[lmn][3,8]phénanthroline-8,17-dione [French] [ACD/IUPAC Name]
C.I. Pigment Orange 43
C.I. Vat Orange 7
Perinone [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C.I. 71105 [DBID]
BAS 00336060 [DBID]
BRN 0061891 [DBID]
CCRIS 4703 [DBID]
ZINC04256036 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 927.0±75.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 134.9±3.0 kJ/mol
    Flash Point: 514.4±37.1 °C
    Index of Refraction: 1.925
    Molar Refractivity: 117.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4324.88
    ACD/KOC (pH 5.5): 13938.47
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4325.17
    ACD/KOC (pH 7.4): 13939.42
    Polar Surface Area: 70 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 78.6±7.0 dyne/cm
    Molar Volume: 248.2±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-017  (Modified Grain method)
    Subcooled liquid VP: 3.85E-014 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):  0.02441
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.424E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -13.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5512
   Biowin2 (Non-Linear Model)     :   0.0548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4162
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3091
 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):  5.13E-012 Pa (3.85E-014 mm Hg)
  Log Koa (Koawin est  ): 17.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E+005 
       Octanol/air (Koa) model:  9.71E+004 
   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 = 135.3817 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 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    :  4.489E+004
      Log Koc:  4.652 

 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 = 2.827 (BCF = 671)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.06E+011  hours   (2.108E+010 days)
    Half-Life from Model Lake : 5.519E+012  hours   (2.3E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.0607          1.9          1000       
   Water     14              900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  12.6            8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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