ChemSpider 2D Image | DIHYDROPYRENE | C16H12

DIHYDROPYRENE

  • Molecular FormulaC16H12
  • Average mass204.266 Da
  • Monoisotopic mass204.093903 Da
  • ChemSpider ID31619

More details:

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

1,2-Dihydropyren [German] [ACD/IUPAC Name]
1,2-Dihydropyrene [ACD/IUPAC Name]
1,2-Dihydropyrène [French] [ACD/IUPAC Name]
DIHYDROPYRENE
Pyrene, 1,2-dihydro- [ACD/Index Name]
129-00-0 [RN]
14927-67-4 [RN]
249-213-2 [EINECS]
28779-32-0 [RN]

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

M9EA4QGM2H [DBID]
NSC133436 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 415.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 64.2±0.8 kJ/mol
Flash Point: 227.3±12.5 °C
Index of Refraction: 1.723
Molar Refractivity: 67.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2162.72
ACD/KOC (pH 5.5): 8487.70
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2162.72
ACD/KOC (pH 7.4): 8487.70
Polar Surface Area: 0 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 170.6±5.0 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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000119  (Modified Grain method)
    Subcooled liquid VP: 0.000636 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):  3.405
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084721 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]:  9.393E-006 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)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.5270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1995
   Biowin6 (MITI Non-Linear Model):   0.0835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0578
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3800
     BioHC Half-Life (days)     :  23.9898

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0848 Pa (0.000636 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00282 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.7589 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    65.279999 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.279 Min
   Fraction sorbed to airborne particulates (phi): 0.00205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.941E+004
      Log Koc:  4.841 

 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 = 2.985 (BCF = 966)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      90.54  hours   (3.773 days)
    Half-Life from Model Lake :       1108  hours   (46.15 days)

 Removal In Wastewater Treatment:
    Total removal:              70.02  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.26  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0117          0.298        1000       
   Water     13.1            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  18.8            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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