ChemSpider 2D Image | 3,4,9,10-Perylenetetracarboxylic acid | C24H12O8

3,4,9,10-Perylenetetracarboxylic acid

  • Molecular FormulaC24H12O8
  • Average mass428.347 Da
  • Monoisotopic mass428.053223 Da
  • ChemSpider ID59845

More details:






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

201-343-0 [EINECS]
3,4,9,10-perylene tetracarboxylic acid
3,4,9,10-Perylenetetracarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
3,4,9,10-Perylentetracarbonsäure [German] [ACD/IUPAC Name]
81-32-3 [RN]
Acide 3,4,9,10-pérylènetétracarboxylique [French] [ACD/IUPAC Name]
Perylene-3,4,9,10-tetracarboxylic acid
3,4,9,10-Perylenetetracarboxylicacid
MFCD00071725
perylene-3,4,9,10-tetracarboxylicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 89768 [DBID]
NSC89768 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 912.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.0±3.0 kJ/mol
Flash Point: 519.4±29.4 °C
Index of Refraction: 1.940
Molar Refractivity: 118.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 112.6±3.0 dyne/cm
Molar Volume: 246.2±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  772.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-019  (Modified Grain method)
    Subcooled liquid VP: 1.84E-015 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):  0.00244
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00087472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-025  atm-m3/mole
   Group Method:   1.07E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -23.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5938
   Biowin2 (Non-Linear Model)     :   0.0280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8047  (months      )
   Biowin4 (Primary Survey Model) :   2.5585  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0114
   Biowin6 (MITI Non-Linear Model):   0.7110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1349
 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):  2.45E-013 Pa (1.84E-015 mm Hg)
  Log Koa (Koawin est  ): 28.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+007 
       Octanol/air (Koa) model:  1.93E+016 
   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 =   2.5902 E-12 cm3/molecule-sec
      Half-Life =     4.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.553 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    :  9.202E+006
      Log Koc:  6.964 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-027 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.132E+024  hours   (4.719E+022 days)
    Half-Life from Model Lake : 1.235E+025  hours   (5.148E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       4.59e-012       99.1         1000       
   Water     3.54            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  38.6            1.3e+004     0          
     Persistence Time: 4.54e+003 hr




                    

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