ChemSpider 2D Image | 2,7-Dihexyl-4,5,9,10-pyrenetetrone | C28H30O4

2,7-Dihexyl-4,5,9,10-pyrenetetrone

  • Molecular FormulaC28H30O4
  • Average mass430.535 Da
  • Monoisotopic mass430.214417 Da
  • ChemSpider ID9502834

More details:

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

2,7-Dihexyl-4,5,9,10-pyrenetetrone [ACD/IUPAC Name]
2,7-Dihexyl-4,5,9,10-pyrènetétrone [French] [ACD/IUPAC Name]
2,7-Dihexyl-4,5,9,10-pyrentetron [German] [ACD/IUPAC Name]
4,5,9,10-Pyrenetetrone, 2,7-dihexyl- [ACD/Index Name]
2,7-DIHEXYLPYRENE-4,5,9,10-TETRONE
837421-18-8 [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: 621.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 263.1±26.7 °C
Index of Refraction: 1.595
Molar Refractivity: 122.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.19
ACD/LogD (pH 5.5): 7.99
ACD/BCF (pH 5.5): 691500.88
ACD/KOC (pH 5.5): 526858.50
ACD/LogD (pH 7.4): 7.99
ACD/BCF (pH 7.4): 691500.88
ACD/KOC (pH 7.4): 526858.50
Polar Surface Area: 68 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 361.1±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) =  9.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-014  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  3.035e-006
       log Kow used: 9.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2829e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.837E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.02  (KowWin est)
  Log Kaw used:  -10.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8688
   Biowin2 (Non-Linear Model)     :   0.8502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2511
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3759
 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):  5.44E-009 Pa (4.08E-011 mm Hg)
  Log Koa (Koawin est  ): 19.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  551 
       Octanol/air (Koa) model:  1.73E+007 
   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 =  14.6380 E-12 cm3/molecule-sec
      Half-Life =     0.731 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.768 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    :  2.821E+006
      Log Koc:  6.450 

 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 = 0.542 (BCF = 3.483)
       log Kow used: 9.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.338E+009  hours   (1.391E+008 days)
    Half-Life from Model Lake : 3.641E+010  hours   (1.517E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0344          17.5         1000       
   Water     1.63            900          1000       
   Soil      38.2            1.8e+003     1000       
   Sediment  60.1            8.1e+003     0          
     Persistence Time: 3.9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement