ChemSpider 2D Image | Pentacyclo[13.3.2.2~2,6~.0~10,22~.0~11,19~]docosa-1(19),2(22),3,6,8,10,12,14,17-nonaene-5,16-dione | C22H14O2

Pentacyclo[13.3.2.22,6.010,22.011,19]docosa-1(19),2(22),3,6,8,10,12,14,17-nonaene-5,16-dione

  • Molecular FormulaC22H14O2
  • Average mass310.345 Da
  • Monoisotopic mass310.099365 Da
  • ChemSpider ID2033161

More details:

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

6,4:7,9-Di[1]propenobenzo[1,2-a:3,4-a']dicycloheptene-13,18-dione, 5,8-dihydro- [ACD/Index Name]
Pentacyclo[13.3.2.22,6.010,22.011,19]docosa-1(19),2(22),3,6,8,10,12,14,17-nonaen-5,16-dion [German] [ACD/IUPAC Name]
Pentacyclo[13.3.2.22,6.010,22.011,19]docosa-1(19),2(22),3,6,8,10,12,14,17-nonaene-5,16-dione [ACD/IUPAC Name]
Pentacyclo[13.3.2.22,6.010,22.011,19]docosa-1(19),2(22),3,6,8,10,12,14,17-nonaène-5,16-dione [French] [ACD/IUPAC Name]
295779-77-0 [RN]
AC1MBK91
AGN-PC-0KKIGP
AKOS004901589
MFCD01194265

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 676.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 241.7±28.5 °C
    Index of Refraction: 1.740
    Molar Refractivity: 91.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 554.95
    ACD/KOC (pH 5.5): 3205.84
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 554.95
    ACD/KOC (pH 7.4): 3205.84
    Polar Surface Area: 34 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 64.7±5.0 dyne/cm
    Molar Volume: 227.9±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-009  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.511
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0048434 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.806E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -10.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7228
   Biowin2 (Non-Linear Model)     :   0.2405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3187  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2185  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0252
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9265
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.04E-005 Pa (1.53E-007 mm Hg)
  Log Koa (Koawin est  ): 15.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.147 
       Octanol/air (Koa) model:  448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.0397 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   130.560013 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.640 Min
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.29E+004
      Log Koc:  4.360 

 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 = 3.195 (BCF = 1567)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.698E+008  hours   (2.791E+007 days)
    Half-Life from Model Lake : 7.307E+009  hours   (3.044E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       7.8e-005        0.186        1000       
   Water     7.88            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  20.5            8.1e+003     0          
     Persistence Time: 2.27e+003 hr

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