ChemSpider 2D Image | 1,2-Cyclopropanedicarboxylicacid | C5H6O4

1,2-Cyclopropanedicarboxylicacid

  • Molecular FormulaC5H6O4
  • Average mass130.099 Da
  • Monoisotopic mass130.026611 Da
  • ChemSpider ID120293

More details:






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

1-(4-methylphenyl)-, dimethylester
1,2-Cyclopropandicarbonsäure [German] [ACD/IUPAC Name]
1,2-Cyclopropanedicarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
1,2-Cyclopropanedicarboxylicacid
1489-58-3 [RN]
345618-40-8 [RN]
Acide 1,2-cyclopropanedicarboxylique [French] [ACD/IUPAC Name]
cyclopropane-1,2-dicarboxylic acid
(1R,2S)-Cyclopropane-1,2-dicarboxylic acid
(Z)-1,2-Cyclopropanedicarboxylic acid
More...

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

CCRIS 4693 [DBID]
NSC117267 [DBID]
NSC167064 [DBID]
NSC167091 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 305.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.1±6.0 kJ/mol
Flash Point: 153.0±19.7 °C
Index of Refraction: 1.585
Molar Refractivity: 26.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.06
ACD/LogD (pH 5.5): -2.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 92.2±3.0 dyne/cm
Molar Volume: 77.7±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000557  (Modified Grain method)
    Subcooled liquid VP: 0.00268 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):  6.374e+005
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1672e+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 :   3.17E-012  atm-m3/mole
   Group Method:   1.58E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.496E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -9.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8310
   Biowin2 (Non-Linear Model)     :   0.9204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6409  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4312  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7320
   Biowin6 (MITI Non-Linear Model):   0.7343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1685
 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):  0.357 Pa (0.00268 mm Hg)
  Log Koa (Koawin est  ): 9.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-006 
       Octanol/air (Koa) model:  0.000571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000303 
       Mackay model           :  0.000671 
       Octanol/air (Koa) model:  0.0437 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1563 E-12 cm3/molecule-sec
      Half-Life =     9.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   111.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000487 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.65
      Log Koc:  1.066 

 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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.227E+009  hours   (1.761E+008 days)
    Half-Life from Model Lake : 4.611E+010  hours   (1.921E+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       5.56e-006       222          1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr




                    

Click to predict properties on the Chemicalize site






Advertisement