ChemSpider 2D Image | Cyclopent(hi)acephenanthrylene | C18H10

Cyclopent(hi)acephenanthrylene

  • Molecular FormulaC18H10
  • Average mass226.272 Da
  • Monoisotopic mass226.078247 Da
  • ChemSpider ID132757

More details:

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

114959-37-4 [RN]
Cyclopent(hi)acephenanthrylene
Cyclopent[hi]acephenanthrylene [ACD/Index Name]
Cyclopenta[hi]acephenanthrylen [German] [ACD/IUPAC Name]
Cyclopenta[hi]acephenanthrylene [ACD/IUPAC Name]
Cyclopenta[hi]acéphénanthrylène [French] [ACD/IUPAC Name]
CYCLOPENTA(HI)ACEPHENANTHRYLENE
dicyclopenta[jk,mn]phenanthrene

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

Density: 1.4±0.1 g/cm3
Boiling Point: 474.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 70.9±0.8 kJ/mol
Flash Point: 230.5±14.5 °C
Index of Refraction: 1.877
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 15002.96
ACD/KOC (pH 5.5): 33954.34
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 15002.96
ACD/KOC (pH 7.4): 33954.34
Polar Surface Area: 0 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 167.0±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  0.02357
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-007  atm-m3/mole
   Group Method:   4.45E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.528E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -4.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6398
   Biowin2 (Non-Linear Model)     :   0.4491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1130
   Biowin6 (MITI Non-Linear Model):   0.0402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0306
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.3328
     BioHC Half-Life (days)     : 2151.5603

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (Koawin est  ): 10.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.00817 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  0.395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.9565 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.044 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.399998 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.743 Min
   Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.361E+005
      Log Koc:  5.373 

 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 = 3.827 (BCF = 6716)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.979E+004  hours   (824.7 days)
    Half-Life from Model Lake :  2.16E+005  hours   (9002 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.00852         0.433        1000       
   Water     4.64            900          1000       
   Soil      38              1.8e+003     1000       
   Sediment  57.3            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

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