ChemSpider 2D Image | 1,3-Cyclobutadiene-1,2,3,4-tetrol | C4H4O4

1,3-Cyclobutadiene-1,2,3,4-tetrol

  • Molecular FormulaC4H4O4
  • Average mass116.072 Da
  • Monoisotopic mass116.010956 Da
  • ChemSpider ID4142820

More details:

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

1,3-Cyclobutadien-1,2,3,4-tetrol [German] [ACD/IUPAC Name]
1,3-Cyclobutadiene-1,2,3,4-tetrol [ACD/Index Name] [ACD/IUPAC Name]
1,3-Cyclobutadiène-1,2,3,4-tétrol [French] [ACD/IUPAC Name]

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

Density: 3.1±0.1 g/cm3
Boiling Point: 46.1±40.0 °C at 760 mmHg
Vapour Pressure: 290.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.8±6.0 kJ/mol
Flash Point: -18.6±21.9 °C
Index of Refraction: 2.518
Molar Refractivity: 24.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.45
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.35
Polar Surface Area: 81 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 644.8±3.0 dyne/cm
Molar Volume: 37.5±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) =  -1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-008  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  1e+006
       log Kow used: -1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7170.4 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 :   2.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.049E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.37  (KowWin est)
  Log Kaw used:  -4.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3272
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5825  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1981  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0114
   Biowin6 (MITI Non-Linear Model):   0.9605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3671
 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):  6.72E-005 Pa (5.04E-007 mm Hg)
  Log Koa (Koawin est  ): 3.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  9.29E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.617 
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  7.43E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.4350 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.699 (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: -1.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2287  hours   (95.27 days)
    Half-Life from Model Lake : 2.503E+004  hours   (1043 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.205           0.983        1000       
   Water     43.9            208          1000       
   Soil      55.8            416          1000       
   Sediment  0.076           1.87e+003    0          
     Persistence Time: 233 hr

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