ChemSpider 2D Image | Croconic acid | C5H2O5

Croconic acid

  • Molecular FormulaC5H2O5
  • Average mass142.066 Da
  • Monoisotopic mass141.990219 Da
  • ChemSpider ID476003

More details:

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

4,5-Dihydroxy-4-cyclopenten-1,2,3-trion [German] [ACD/IUPAC Name]
4,5-Dihydroxy-4-cyclopentene-1,2,3-trione [ACD/IUPAC Name]
4,5-Dihydroxy-4-cyclopentène-1,2,3-trione [French] [ACD/IUPAC Name]
4,5-dihydroxycyclopent-4-ene-1,2,3-trione
488-86-8 [RN]
4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy- [ACD/Index Name]
6HGY35UXAA
Crocic Acid
Croconic acid [Wiki]
MFCD00181389 [MDL number]
More...

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

2043130 [DBID]
391700_ALDRICH [DBID]
PubChem Substance ID 329768124 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 291.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.6±6.0 kJ/mol
Flash Point: 144.4±26.6 °C
Index of Refraction: 1.798
Molar Refractivity: 26.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.22
ACD/LogD (pH 5.5): -6.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 197.1±3.0 dyne/cm
Molar Volume: 61.5±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-008  (Modified Grain method)
    MP  (exp database):  150 deg C
    Subcooled liquid VP: 6.53E-007 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):  4.97e+004
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3602e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -5.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9974
   Biowin2 (Non-Linear Model)     :   0.9618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2052  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9017  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6118
   Biowin6 (MITI Non-Linear Model):   0.6065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1016
 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):  8.71E-005 Pa (6.53E-007 mm Hg)
  Log Koa (Koawin est  ): 5.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0345 
       Octanol/air (Koa) model:  8.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.554 
       Mackay model           :  0.734 
       Octanol/air (Koa) model:  6.58E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7550 E-12 cm3/molecule-sec
      Half-Life =     0.778 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.331 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): 0.644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5248  hours   (218.7 days)
    Half-Life from Model Lake : 5.735E+004  hours   (2390 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            16.7         1000       
   Water     42.9            360          1000       
   Soil      56              720          1000       
   Sediment  0.0797          3.24e+003    0          
     Persistence Time: 425 hr

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