ChemSpider 2D Image | 1,1'-Pentacyclo[11.9.1.1~2,12~.0~6,19~.0~8,17~]tetracosa-1(23),2(24),6(19),7,12,17-hexaene-7,23-diyldiethanone | C28H32O2

1,1'-Pentacyclo[11.9.1.12,12.06,19.08,17]tetracosa-1(23),2(24),6(19),7,12,17-hexaene-7,23-diyldiethanone

  • Molecular FormulaC28H32O2
  • Average mass400.552 Da
  • Monoisotopic mass400.240234 Da
  • ChemSpider ID9627215

More details:

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

1,1'-Pentacyclo[11.9.1.12,12.06,19.08,17]tetracosa-1(23),2(24),6(19),7,12,17-hexaen-7,23-diyldiethanon [German] [ACD/IUPAC Name]
1,1'-Pentacyclo[11.9.1.12,12.06,19.08,17]tetracosa-1(23),2(24),6(19),7,12,17-hexaene-7,23-diyldiethanone [ACD/IUPAC Name]
1,1'-Pentacyclo[11.9.1.12,12.06,19.08,17]tétracosa-1(23),2(24),6(19),7,12,17-hexaène-7,23-diyldiéthanone [French] [ACD/IUPAC Name]
Ethanone, 1,1'-(1,2,3,6,7,8,10,11,12,15,16,17-dodecahydro-13,5:14,4-dimethenobenzo[1,2-a:4,5-a']dicyclodecene-9,19-diyl)bis- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 645.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 232.1±28.5 °C
Index of Refraction: 1.592
Molar Refractivity: 121.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.93
ACD/LogD (pH 5.5): 6.91
ACD/BCF (pH 5.5): 104998.37
ACD/KOC (pH 5.5): 136691.41
ACD/LogD (pH 7.4): 6.91
ACD/BCF (pH 7.4): 104998.37
ACD/KOC (pH 7.4): 136691.41
Polar Surface Area: 34 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 358.3±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) =  8.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.95E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-008 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):  0.0001805
       log Kow used: 8.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013391 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 :   8.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.905E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.46  (KowWin est)
  Log Kaw used:  -6.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7892
   Biowin2 (Non-Linear Model)     :   0.2181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9696  (months      )
   Biowin4 (Primary Survey Model) :   2.9513  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2938
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7231
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 14.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 312.9517 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.608 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1109.946533 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.487 Min
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.395E+005
      Log Koc:  5.643 

 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 = 1.968 (BCF = 92.84)
       log Kow used: 8.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.335E+005  hours   (5561 days)
    Half-Life from Model Lake : 1.456E+006  hours   (6.067E+004 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       0.000247        0.024        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement