ChemSpider 2D Image | GU1680000 | C6H8O4

GU1680000

  • Molecular FormulaC6H8O4
  • Average mass144.125 Da
  • Monoisotopic mass144.042252 Da
  • ChemSpider ID9063292
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,2R)-1,2-Cyclobutandicarbonsäure [German] [ACD/IUPAC Name]
(1R,2R)-1,2-Cyclobutanedicarboxylic acid [ACD/IUPAC Name]
(1R,2R)-Cyclobutane-1,2-dicarboxylic acid
1,2-Cyclobutanedicarboxylic acid, (1R,2R)- [ACD/Index Name]
1124-13-6 [RN]
214-392-8 [EINECS]
Acide (1R,2R)-1,2-cyclobutanedicarboxylique [French] [ACD/IUPAC Name]
GU1680000
MFCD00068260 [MDL number]
trans-Cyclobutane-1,2-dicarboxylic acid
More...

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

3198993 [DBID]
28684_FLUKA [DBID]
AB-131/40227215 [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: 377.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±6.0 kJ/mol
    Flash Point: 196.4±22.4 °C
    Index of Refraction: 1.555
    Molar Refractivity: 30.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.49
    ACD/LogD (pH 5.5): -1.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 12.2±0.5 10-24cm3
    Surface Tension: 75.0±3.0 dyne/cm
    Molar Volume: 95.5±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) =  -0.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  309.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  104.37  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.99E-005  (Modified Grain method)
        MP  (exp database):  131 deg C
        Subcooled liquid VP: 0.00115 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):  2.125e+005
           log Kow used: -0.03 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.1208e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.20E-012  atm-m3/mole
       Group Method:   2.23E-013  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  8.916E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.03  (KowWin est)
      Log Kaw used:  -9.765  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.735
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8243
       Biowin2 (Non-Linear Model)     :   0.9045
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.6099  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.4109  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7100
       Biowin6 (MITI Non-Linear Model):   0.7002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0485
     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):  0.153 Pa (0.00115 mm Hg)
      Log Koa (Koawin est  ): 9.735
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.96E-005 
           Octanol/air (Koa) model:  0.00133 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000706 
           Mackay model           :  0.00156 
           Octanol/air (Koa) model:  0.0964 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   3.0640 E-12 cm3/molecule-sec
          Half-Life =     3.491 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    41.890 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00113 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  21.48
          Log Koc:  1.332 
    
     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: -0.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.23E-013 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 3.152E+009  hours   (1.313E+008 days)
        Half-Life from Model Lake : 3.439E+010  hours   (1.433E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       7.84e-006       83.8         1000       
       Water     34.1            208          1000       
       Soil      65.9            416          1000       
       Sediment  0.0595          1.87e+003    0          
         Persistence Time: 389 hr
    
    
    
    
                        

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