ChemSpider 2D Image | RCL R153575 | C20H14O2

RCL R153575

  • Molecular FormulaC20H14O2
  • Average mass286.324 Da
  • Monoisotopic mass286.099365 Da
  • ChemSpider ID208726

More details:

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

MFCD00408311
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-4,9,11,13,15(20),16,18-heptaene-3,6-dione
Pentacyclo[6.6.6.02,7.09,14.015,20]icosa-4,9,11,13,15,17,19-heptaen-3,6-dion [German] [ACD/IUPAC Name]
Pentacyclo[6.6.6.02,7.09,14.015,20]icosa-4,9,11,13,15,17,19-heptaene-3,6-dione [ACD/IUPAC Name]
Pentacyclo[6.6.6.02,7.09,14.015,20]icosa-4,9,11,13,15,17,19-heptaène-3,6-dione [French] [ACD/IUPAC Name]
RCL R153575
RCL S264873
1711-46-2 [RN]
9,10-O-Benzenoanthracene-1,4-dione, 4a,9,9a,10-tetrahydro-
AC1L622B
More...

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

A0778/0036417 [DBID]
AE-508/36400063 [DBID]
NSC 43531 [DBID]
NSC43531 [DBID]
NSC98426 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 387.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 145.4±24.9 °C
Index of Refraction: 1.665
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 249.55
ACD/KOC (pH 5.5): 1809.24
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 249.55
ACD/KOC (pH 7.4): 1809.24
Polar Surface Area: 34 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 220.8±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-008  (Modified Grain method)
    Subcooled liquid VP: 1.37E-006 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):  10.3
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017249 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 :   7.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -9.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7342
   Biowin2 (Non-Linear Model)     :   0.3081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3718  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1793
   Biowin6 (MITI Non-Linear Model):   0.0579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9420
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 11.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.9087 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.494 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7163
      Log Koc:  3.855 

 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 = 1.144 (BCF = 13.95)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+008  hours   (5.482E+006 days)
    Half-Life from Model Lake : 1.435E+009  hours   (5.98E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.000113        2.93         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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