ChemSpider 2D Image | RCL S244287 | C18H12O4

RCL S244287

  • Molecular FormulaC18H12O4
  • Average mass292.285 Da
  • Monoisotopic mass292.073547 Da
  • ChemSpider ID199264

More details:

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

1625-81-6 [RN]
9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid
9,10-Ethenoanthracene-11,12-dicarboxylic acid, 9,10-dihydro- [ACD/Index Name]
Acide tétracyclo[6.6.2.02,7.09,14]hexadéca-2,4,6,9,11,13,15-heptaène-15,16-dicarboxylique [French] [ACD/IUPAC Name]
MFCD03938519
RCL S244287
RCL S261602
Tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaen-15,16-dicarbonsäure [German] [ACD/IUPAC Name]
Tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylic acid [ACD/IUPAC Name]
9,10-Ethenoanthracene-11,12-dicarboxylicacid, 9,10-dihydro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS124323 [DBID]
AIDS-124323 [DBID]
NSC 22089 [DBID]
NSC22089 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 521.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 283.1±26.6 °C
Index of Refraction: 1.719
Molar Refractivity: 77.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.29
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 73.9±3.0 dyne/cm
Molar Volume: 196.3±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-010  (Modified Grain method)
    Subcooled liquid VP: 7.25E-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):  8.234
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.236E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -12.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8631
   Biowin2 (Non-Linear Model)     :   0.7856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1328  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2511
   Biowin6 (MITI Non-Linear Model):   0.1036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2835
 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):  9.67E-006 Pa (7.25E-008 mm Hg)
  Log Koa (Koawin est  ): 15.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  1.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5535 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.353 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.168E+004
      Log Koc:  4.336 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.44E+011  hours   (1.433E+010 days)
    Half-Life from Model Lake : 3.752E+012  hours   (1.564E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       9.02e-007       0.291        1000       
   Water     17              360          1000       
   Soil      82.7            720          1000       
   Sediment  0.25            3.24e+003    0          
     Persistence Time: 772 hr

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