ChemSpider 2D Image | 10-(2-Methyl-2-propanyl)-11H-cyclopenta[mno]indeno[1,2,3,4-defg]chrysene | C27H20

10-(2-Methyl-2-propanyl)-11H-cyclopenta[mno]indeno[1,2,3,4-defg]chrysene

  • Molecular FormulaC27H20
  • Average mass344.448 Da
  • Monoisotopic mass344.156494 Da
  • ChemSpider ID9675889

More details:

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

10-(2-Methyl-2-propanyl)-11H-cyclopenta[mno]indeno[1,2,3,4-defg]chrysen [German] [ACD/IUPAC Name]
10-(2-Methyl-2-propanyl)-11H-cyclopenta[mno]indeno[1,2,3,4-defg]chrysene [ACD/IUPAC Name]
10-(2-Méthyl-2-propanyl)-11H-cyclopenta[mno]indéno[1,2,3,4-defg]chrysène [French] [ACD/IUPAC Name]
11H-Cyclopent[mno]indeno[1,2,3,4-defg]chrysene, 10-(1,1-dimethylethyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 530.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 77.5±0.8 kJ/mol
Flash Point: 271.4±17.3 °C
Index of Refraction: 1.909
Molar Refractivity: 122.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 8.44
ACD/LogD (pH 5.5): 8.14
ACD/BCF (pH 5.5): 909266.38
ACD/KOC (pH 5.5): 640914.19
ACD/LogD (pH 7.4): 8.14
ACD/BCF (pH 7.4): 909266.38
ACD/KOC (pH 7.4): 640914.19
Polar Surface Area: 0 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 260.7±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) =  8.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-011  (Modified Grain method)
    Subcooled liquid VP: 3.34E-009 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):  1.396e-005
       log Kow used: 8.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4505e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-007  atm-m3/mole
   Group Method:   4.15E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.915E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.86  (KowWin est)
  Log Kaw used:  -5.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2030
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3516  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4266  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2255
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7175
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9786
     BioHC Half-Life (days)     : 951.8121

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.45E-007 Pa (3.34E-009 mm Hg)
  Log Koa (Koawin est  ): 14.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74 
       Octanol/air (Koa) model:  31.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0996 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.671E+007
      Log Koc:  7.565 

 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 = 2.255 (BCF = 179.9)
       log Kow used: 8.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.618E+005  hours   (1.091E+004 days)
    Half-Life from Model Lake : 2.857E+006  hours   (1.19E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00526         1.28         1000       
   Water     0.741           4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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