ChemSpider 2D Image | Squaric acid | C4H2O4

Squaric acid

  • Molecular FormulaC4H2O4
  • Average mass114.056 Da
  • Monoisotopic mass113.995308 Da
  • ChemSpider ID16919

More details:



Featured data source



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

2892-51-5 [RN]
3,4-Dihydroxy-3-cyclobuten-1,2-dion [German] [ACD/IUPAC Name]
3,4-Dihydroxy-3-cyclobutene-1,2-dione [ACD/IUPAC Name]
3,4-Dihydroxy-3-cyclobutène-1,2-dione [French] [ACD/IUPAC Name]
3,4-Dihydroxycyclobut-3-en-1,2-dion
3,4-Dihydroxycyclobut-3-ene-1,2-dione
3-Cyclobutene-1,2-dione, 3,4-dihydroxy- [ACD/Index Name]
Acide squarique [French]
Ácido escuárico [Spanish]
Ácido esquárico [Portuguese]
More...

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

123447_ALDRICH [DBID]
AI3-61444 [DBID]
AIDS160322 [DBID]
AIDS-160322 [DBID]
BRN 0774275 [DBID]
CCRIS 6793 [DBID]
NSC 125692 [DBID]
NSC125692 [DBID]
NSC624671 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.4±0.1 g/cm3
Boiling Point: 251.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.7±6.0 kJ/mol
Flash Point: 119.8±26.6 °C
Index of Refraction: 1.872
Molar Refractivity: 21.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.70
ACD/LogD (pH 5.5): -5.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 235.7±3.0 dyne/cm
Molar Volume: 47.2±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-006  (Modified Grain method)
    Subcooled liquid VP: 1.61E-005 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):  2.528e+005
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37769 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 :   3.33E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.912E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -2.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0107
   Biowin2 (Non-Linear Model)     :   0.9740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2671  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9421  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6951
   Biowin6 (MITI Non-Linear Model):   0.7758
 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):  0.00215 Pa (1.61E-005 mm Hg)
  Log Koa (Koawin est  ): 2.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  6.55E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0481 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  5.24E-009 

 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): 0.0743 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.87  hours
    Half-Life from Model Lake :      306.3  hours   (12.76 days)

 Removal In Wastewater Treatment:
    Total removal:               3.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                1.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.77            16.7         1000       
   Water     43.7            208          1000       
   Soil      52.5            416          1000       
   Sediment  0.0758          1.87e+003    0          
     Persistence Time: 212 hr




                    

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