ChemSpider 2D Image | 3,4-Dihydrocyclopenta(cd)pyrene | C18H12

3,4-Dihydrocyclopenta(cd)pyrene

  • Molecular FormulaC18H12
  • Average mass228.288 Da
  • Monoisotopic mass228.093903 Da
  • ChemSpider ID534651

More details:






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

25732-74-5 [RN]
3,4-Dihydrocyclopenta(cd)pyrene
3,4-Dihydrocyclopenta[cd]pyren [German] [ACD/IUPAC Name]
3,4-Dihydrocyclopenta[cd]pyrene [ACD/IUPAC Name]
3,4-Dihydrocyclopenta[cd]pyrène [French] [ACD/IUPAC Name]
Cyclopenta[cd]pyrene, 3,4-dihydro- [ACD/Index Name]
2,3-Acepyrene
3,4-Dimethylenepyrene
Acepyrene
Cyclopenta(cd)pyrene, 3,4-dihydro-
More...

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

E98A8F5X4Y [DBID]
UNII:E98A8F5X4Y [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2230 (estimated with error: 174) NIST Spectra mainlib_74738
    • Retention Index (Lee):

      389.84 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 25732745; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 435.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 66.5±0.8 kJ/mol
Flash Point: 207.5±14.5 °C
Index of Refraction: 1.890
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 7040.63
ACD/KOC (pH 5.5): 19756.57
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 7040.63
ACD/KOC (pH 7.4): 19756.57
Polar Surface Area: 0 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 67.0±3.0 dyne/cm
Molar Volume: 173.3±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-006  (Modified Grain method)
    Subcooled liquid VP: 5.29E-005 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):  0.02858
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023952 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-005  atm-m3/mole
   Group Method:   8.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.665E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -2.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6389
   Biowin2 (Non-Linear Model)     :   0.4420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1383
   Biowin6 (MITI Non-Linear Model):   0.0533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1752
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5592
     BioHC Half-Life (days)     :  36.2415

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00705 Pa (5.29E-005 mm Hg)
  Log Koa (Koawin est  ): 8.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000425 
       Octanol/air (Koa) model:  6.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0151 
       Mackay model           :  0.0329 
       Octanol/air (Koa) model:  0.00534 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.3600 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.707 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   412.769989 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.998 Min
   Fraction sorbed to airborne particulates (phi): 0.024 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.121E+005
      Log Koc:  5.050 

 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 = 3.742 (BCF = 5519)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.043E+004  hours   (434.7 days)
    Half-Life from Model Lake : 1.139E+005  hours   (4748 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.00136         0.062        1000       
   Water     5.32            900          1000       
   Soil      39.6            1.8e+003     1000       
   Sediment  55.1            8.1e+003     0          
     Persistence Time: 2.19e+003 hr




                    

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