ChemSpider 2D Image | 2-Phenylpyrene | C22H14

2-Phenylpyrene

  • Molecular FormulaC22H14
  • Average mass278.347 Da
  • Monoisotopic mass278.109558 Da
  • ChemSpider ID71119

More details:

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

225-820-8 [EINECS]
2-Phenylpyren [German] [ACD/IUPAC Name]
2-Phenylpyrene [ACD/IUPAC Name]
2-Phénylpyrène [French] [ACD/IUPAC Name]
5101-28-0 [RN]
Pyrene, 2-phenyl- [ACD/Index Name]
524-33-4 [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: 458.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 69.2±0.8 kJ/mol
Flash Point: 225.2±15.9 °C
Index of Refraction: 1.799
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 6.50
ACD/BCF (pH 5.5): 51317.63
ACD/KOC (pH 5.5): 81882.45
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 51317.63
ACD/KOC (pH 7.4): 81882.45
Polar Surface Area: 0 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 227.3±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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.55E-007 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):  0.002426
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-007  atm-m3/mole
   Group Method:   2.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.631E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -4.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0858
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8067  (months      )
   Biowin4 (Primary Survey Model) :   2.7488  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0009
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2818
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5364
     BioHC Half-Life (days)     : 343.8654

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.07E-005 Pa (1.55E-007 mm Hg)
  Log Koa (Koawin est  ): 11.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.0472 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.84 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2494 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.622E+006
      Log Koc:  6.419 

 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 = 4.457 (BCF = 2.862e+004)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4176  hours   (174 days)
    Half-Life from Model Lake :  4.57E+004  hours   (1904 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.0259          2.84         1000       
   Water     1.72            1.44e+003    1000       
   Soil      32.9            2.88e+003    1000       
   Sediment  65.4            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

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