ChemSpider 2D Image | 3-Vinylperylene | C22H14

3-Vinylperylene

  • Molecular FormulaC22H14
  • Average mass278.347 Da
  • Monoisotopic mass278.109558 Da
  • ChemSpider ID3055972

More details:

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

3-Vinylperylen [German] [ACD/IUPAC Name]
3-Vinylperylene [ACD/IUPAC Name]
3-Vinylpérylène [French] [ACD/IUPAC Name]
Perylene, 3-ethenyl- [ACD/Index Name]
3-ethenylperylene
77003-70-4 [RN]
MFCD00085294

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

Density: 1.3±0.1 g/cm3
Boiling Point: 499.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 73.8±0.8 kJ/mol
Flash Point: 249.3±13.7 °C
Index of Refraction: 1.875
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 7.05
ACD/BCF (pH 5.5): 134842.58
ACD/KOC (pH 5.5): 163496.20
ACD/LogD (pH 7.4): 7.05
ACD/BCF (pH 7.4): 134842.58
ACD/KOC (pH 7.4): 163496.20
Polar Surface Area: 0 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 222.0±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-007  (Modified Grain method)
    Subcooled liquid VP: 3.49E-006 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):  0.002668
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00040162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6150
   Biowin2 (Non-Linear Model)     :   0.2801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0171
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3247
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3971
     BioHC Half-Life (days)     :  24.9494

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000465 Pa (3.49E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00645 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 359.1382 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.443 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705001 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.566E+006
      Log Koc:  6.409 

 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 = 4.419 (BCF = 2.627e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      49.14  hours   (2.047 days)
    Half-Life from Model Lake :        676  hours   (28.17 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00929         0.559        1000       
   Water     2.45            900          1000       
   Soil      30.1            1.8e+003     1000       
   Sediment  67.4            8.1e+003     0          
     Persistence Time: 2.89e+003 hr

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