ChemSpider 2D Image | MFCD00190334 | C213C2H2O3

MFCD00190334

  • Molecular FormulaC213C2H2O3
  • Average mass100.042 Da
  • Monoisotopic mass100.007103 Da
  • ChemSpider ID10551953

  • Non-standard isotope - Non-standard isotope

More details:

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

2,5-(3,4-13C2)Furandion [German] [ACD/IUPAC Name]
2,5-(3,4-13C2)Furandione [ACD/IUPAC Name]
2,5-(3,4-13C2)Furanedione [French] [ACD/IUPAC Name]
2,5-Furandione-3,4-13C2 [ACD/Index Name]
41403-35-4 [RN]
MFCD00190334
(3,4-13C2)Furan-2,5-dione
(3,4-13C2)Furan-2,5-dione
2,5-Furandione-3,4-13C2
MALEIC ANHYDRIDE (2,3-13C2, 99%)

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

492981_ALDRICH [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.515
Molar Refractivity: 19.9±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 66.0±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.166  (Modified Grain method)
    MP  (exp database):  52.8 deg C
    BP  (exp database):  202 deg C
    VP  (exp database):  2.50E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.471 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4912
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6025e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.360E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -3.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7009
   Biowin2 (Non-Linear Model)     :   0.8343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4328
   Biowin6 (MITI Non-Linear Model):   0.4383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  62.8 Pa (0.471 mm Hg)
  Log Koa (Koawin est  ): 5.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E-008 
       Octanol/air (Koa) model:  6.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-006 
       Mackay model           :  3.82E-006 
       Octanol/air (Koa) model:  5.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2560 E-12 cm3/molecule-sec
      Half-Life =     4.741 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.894 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): 2.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.546 (BCF = 3.519)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      148.5  hours   (6.189 days)
    Half-Life from Model Lake :       1703  hours   (70.98 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.53            83.3         1000       
   Water     35.4            360          1000       
   Soil      60              720          1000       
   Sediment  0.0903          3.24e+003    0          
     Persistence Time: 409 hr

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