ChemSpider 2D Image | Perylenetetracarboxylic dianhydride | C24H8O6

Perylenetetracarboxylic dianhydride

  • Molecular FormulaC24H8O6
  • Average mass392.317 Da
  • Monoisotopic mass392.032074 Da
  • ChemSpider ID60534

More details:






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

128-69-8 [RN]
204-905-3 [EINECS]
3,4,9,10-Perylenetetracarboxylic dianhydride
Isochromeno[4',5',6':6,5,10]anthra[2,1,9-def]isochromen-1,3,8,10-tetron [German] [ACD/IUPAC Name]
Isochromeno[4',5',6':6,5,10]anthra[2,1,9-def]isochromene-1,3,8,10-tetrone [ACD/IUPAC Name]
Isochroméno[4',5',6':6,5,10]anthra[2,1,9-def]isochromène-1,3,8,10-tétrone [French] [ACD/IUPAC Name]
MFCD00006916 [MDL number]
Perylenetetracarboxylic dianhydride [Wiki]
Peryleno[10,9-cd:3,4-c'd']dipyran-1,3,8,10-tetrone [ACD/Index Name]
Perylo(3,4-cd:9,10-c'd')dipyran-1,3,8,10-tetrone
More...

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

NSC 79895 [DBID]
NSC79895 [DBID]
P11255_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 755.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 329.9±25.4 °C
Index of Refraction: 1.973
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 468.48
ACD/KOC (pH 5.5): 2839.78
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 468.48
ACD/KOC (pH 7.4): 2839.78
Polar Surface Area: 87 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 105.2±3.0 dyne/cm
Molar Volume: 222.4±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-014  (Modified Grain method)
    Subcooled liquid VP: 3.52E-011 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):  0.001194
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.550E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -10.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0965
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5328  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5795  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3893
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  4.69E-009 Pa (3.52E-011 mm Hg)
  Log Koa (Koawin est  ): 16.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  639 
       Octanol/air (Koa) model:  9.75E+003 
   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 =   7.3819 E-12 cm3/molecule-sec
      Half-Life =     1.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.387 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    :  9.025E+005
      Log Koc:  5.955 

 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 = 4.121 (BCF = 1.32e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+009  hours   (4.314E+007 days)
    Half-Life from Model Lake :  1.13E+010  hours   (4.707E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.0248          34.8         1000       
   Water     1.02            4.32e+003    1000       
   Soil      54.6            8.64e+003    1000       
   Sediment  44.4            3.89e+004    0          
     Persistence Time: 1.25e+004 hr




                    

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