ChemSpider 2D Image | 2,7-Bis(2-methyl-2-propanyl)-4,5-pyrenedione | C24H24O2

2,7-Bis(2-methyl-2-propanyl)-4,5-pyrenedione

  • Molecular FormulaC24H24O2
  • Average mass344.446 Da
  • Monoisotopic mass344.177643 Da
  • ChemSpider ID9362092

More details:

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

2,7-Bis(2-methyl-2-propanyl)-4,5-pyrendion [German] [ACD/IUPAC Name]
2,7-Bis(2-methyl-2-propanyl)-4,5-pyrenedione [ACD/IUPAC Name]
2,7-Bis(2-méthyl-2-propanyl)-4,5-pyrènedione [French] [ACD/IUPAC Name]
4,5-Pyrenedione, 2,7-bis(1,1-dimethylethyl)- [ACD/Index Name]
2,7-di-tert-butyl-4,5-dihydropyrene-4,5-dione
2,7-Di-tert-butylpyrene-4,5-dione
704860-92-4 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 227.9±13.0 °C
Index of Refraction: 1.641
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 38933.59
ACD/KOC (pH 5.5): 67195.05
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 38933.59
ACD/KOC (pH 7.4): 67195.05
Polar Surface Area: 34 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 295.4±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) =  7.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-010  (Modified Grain method)
    Subcooled liquid VP: 4.67E-008 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):  8.208e-005
       log Kow used: 7.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00033391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.932E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.96  (KowWin est)
  Log Kaw used:  -7.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2157
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0137  (months      )
   Biowin4 (Primary Survey Model) :   3.0439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1256
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8824
 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):  6.23E-006 Pa (4.67E-008 mm Hg)
  Log Koa (Koawin est  ): 15.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.482 
       Octanol/air (Koa) model:  245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2058 E-12 cm3/molecule-sec
      Half-Life =     0.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.926E+004
      Log Koc:  4.594 

 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 = 3.489 (BCF = 3085)
       log Kow used: 7.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.873E+005  hours   (2.03E+004 days)
    Half-Life from Model Lake : 5.316E+006  hours   (2.215E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0506          18.1         1000       
   Water     1.25            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  60.8            1.3e+004     0          
     Persistence Time: 5.59e+003 hr

Click to predict properties on the Chemicalize site


Advertisement