ChemSpider 2D Image | Cyclopropanecarboxylic acid | C4H6O2

Cyclopropanecarboxylic acid

  • Molecular FormulaC4H6O2
  • Average mass86.089 Da
  • Monoisotopic mass86.036781 Da
  • ChemSpider ID14890

More details:






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

1759-53-1 [RN]
217-162-5 [EINECS]
Acide cyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropancarbonsäure [German] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
4-09-00-00003 [Beilstein]
BR-28895
C16267
c4h6o2
More...

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

008803351S [DBID]
AI3-30542 [DBID]
AIDS017599 [DBID]
AIDS-017599 [DBID]
BRN 0969839 [DBID]
C116602_ALDRICH [DBID]
CCRIS 4693 [DBID]
CHEBI:23500 [DBID]
MFCD00001287 [DBID]
NSC 1112 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-30804]
      Colorless liquid Novochemy [NC-30804]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30804]
      20-23-26-36/37/39-45 Alfa Aesar A14215
      22-34 Alfa Aesar A14215
      36/37/38 Novochemy [NC-30804]
      8 Alfa Aesar A14215
      Corrosive/Harmful/Stench/Keep Cold SynQuest 2221-1-X1, 59281
      Danger Alfa Aesar A14215
      Danger Biosynth Q-200908
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A14215
      GHS02; GHS07; GHS09 Novochemy [NC-30804]
      GHS05 Biosynth Q-200908
      H314 Biosynth Q-200908
      H314-H302 Alfa Aesar A14215
      H332; H403 Novochemy [NC-30804]
      IRRITANT Matrix Scientific 073415
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A14215
      P280; P305+P351+P338; P310 Biosynth Q-200908
      P305+P351+P338; P376; P270 Novochemy [NC-30804]
      Warning Novochemy [NC-30804]
      Xn Novochemy [NC-30804]
  • Gas Chromatography
    • Retention Index (Kovats):

      777 (estimated with error: 51) NIST Spectra mainlib_291945, replib_608, replib_231142
    • Retention Index (Linear):

      900 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 1759531; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1811 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>5C/min=>220(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 1759531; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 183.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.2±6.0 kJ/mol
Flash Point: 71.7±0.0 °C
Index of Refraction: 1.521
Molar Refractivity: 19.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.49
ACD/LogD (pH 7.4): -2.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 65.5±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) =  0.88
    Log Kow (Exper. database match) =  0.63
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.834  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  18.5 deg C
    BP  (exp database):  183 deg C
    VP  (exp database):  2.40E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.145e+004
       log Kow used: 0.63 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4954e+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 :   4.26E-007  atm-m3/mole
   Group Method:   1.04E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (exp database)
  Log Kaw used:  -4.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7793
   Biowin2 (Non-Linear Model)     :   0.9190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3735  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6891
   Biowin6 (MITI Non-Linear Model):   0.8203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8223
 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):  32 Pa (0.24 mm Hg)
  Log Koa (Koawin est  ): 5.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-008 
       Octanol/air (Koa) model:  6.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-006 
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  4.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6205 E-12 cm3/molecule-sec
      Half-Life =    17.236 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.31
      Log Koc:  0.364 

 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: 0.63 (expkow database)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5224  hours   (217.7 days)
    Half-Life from Model Lake : 5.707E+004  hours   (2378 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.73            414          1000       
   Water     34.4            208          1000       
   Soil      62.8            416          1000       
   Sediment  0.0617          1.87e+003    0          
     Persistence Time: 350 hr




                    

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