ChemSpider 2D Image | MFCD08458496 | C10H8O4

MFCD08458496

  • Molecular FormulaC10H8O4
  • Average mass192.168 Da
  • Monoisotopic mass192.042252 Da
  • ChemSpider ID243191

More details:

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

1,4-Cubandicarbonsäure [German] [ACD/IUPAC Name]
1,4-Cubanedicarboxylic acid [ACD/IUPAC Name]
32846-66-5 [RN]
Acide 1,4-cubanedicarboxylique [French] [ACD/IUPAC Name]
Cubane-1,4-dicarboxylic acid
MFCD08458496
Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylic acid [ACD/Index Name]
(1s,2R,3r,8S)-cubane-1,4-dicarboxylic acid
1,4 - Cubanedicarboxylic acid
1,4-Dicarboxycubane
More...

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

AIDS148237 [DBID]
AIDS-148237 [DBID]
ChemDiv2_000179 [DBID]
EU-0033299 [DBID]
NSC124087 [DBID]
NSC679808 [DBID]

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

    Density: 2.4±0.1 g/cm3
    Boiling Point: 457.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±6.0 kJ/mol
    Flash Point: 244.6±25.2 °C
    Index of Refraction: 2.042
    Molar Refractivity: 41.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.56
    ACD/LogD (pH 5.5): -2.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 218.6±3.0 dyne/cm
    Molar Volume: 80.0±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000228 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):  2.621e+005
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  369.27 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 :   4.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -10.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4336
   Biowin2 (Non-Linear Model)     :   0.1323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0795  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0347  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7127
   Biowin6 (MITI Non-Linear Model):   0.3248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7779
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0304 Pa (0.000228 mm Hg)
  Log Koa (Koawin est  ): 10.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-005 
       Octanol/air (Koa) model:  0.00485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00355 
       Mackay model           :  0.00783 
       Octanol/air (Koa) model:  0.28 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1268 E-12 cm3/molecule-sec
      Half-Life =     5.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246.4
      Log Koc:  2.392 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.646E+009  hours   (6.86E+007 days)
    Half-Life from Model Lake : 1.796E+010  hours   (7.483E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.16e-005       121          1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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