ChemSpider 2D Image | Dimethyl 1,4-cubanedicarboxylate | C12H12O4

Dimethyl 1,4-cubanedicarboxylate

  • Molecular FormulaC12H12O4
  • Average mass220.221 Da
  • Monoisotopic mass220.073563 Da
  • ChemSpider ID124813

More details:

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

1,4-Cubanedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
1,8-dimethyl cubane-1,8-dicarboxylate
29412-62-2 [RN]
Dimethyl 1,4-cubanedicarboxylate [ACD/IUPAC Name]
Dimethyl cubane-1,4-dicarboxylate
Dimethyl-1,4-cubandicarboxylat [German] [ACD/IUPAC Name]
Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylic acid, dimethyl ester [ACD/Index Name]
[29412-62-2] [RN]
3,8-dimethylcubane-1,2-dicarboxylate
AC1L3J6H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC124104 [DBID]
ZINC00395625 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 270.0±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 131.3±20.2 °C
    Index of Refraction: 1.705
    Molar Refractivity: 50.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 2.01
    ACD/KOC (pH 5.5): 57.40
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 2.01
    ACD/KOC (pH 7.4): 57.40
    Polar Surface Area: 53 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 82.9±3.0 dyne/cm
    Molar Volume: 130.8±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0516  (Modified Grain method)
    Subcooled liquid VP: 0.0686 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):  7735
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.595 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.933E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -5.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6232
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9552
   Biowin6 (MITI Non-Linear Model):   0.7541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5889
 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):  9.15 Pa (0.0686 mm Hg)
  Log Koa (Koawin est  ): 6.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-007 
       Octanol/air (Koa) model:  6.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-005 
       Mackay model           :  2.62E-005 
       Octanol/air (Koa) model:  5.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5220 E-12 cm3/molecule-sec
      Half-Life =     7.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    84.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.1
      Log Koc:  2.097 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.401E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.408  days   
  Kb Half-Life at pH 7:     334.081  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.721E+004  hours   (716.9 days)
    Half-Life from Model Lake : 1.878E+005  hours   (7826 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.612           169          1000       
   Water     44              900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 927 hr

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