ChemSpider 2D Image | 1-Methylcyclopropanecarboxylic acid | C5H8O2

1-Methylcyclopropanecarboxylic acid

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID73376

More details:

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

1-Methylcyclopropancarbonsäure [German] [ACD/IUPAC Name]
1-Methylcyclopropane-1-carboxylic Acid
1-Methylcyclopropanecarboxylic acid [ACD/IUPAC Name]
230-020-7 [EINECS]
6914-76-7 [RN]
Acide 1-méthylcyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 1-methyl- [ACD/Index Name]
[6914-76-7] [RN]
1-Carboxy-1-methylcyclopropane
1-methyl cyclopropanecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2039384 [DBID]
MFCD00001290 [DBID]
205605_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 183.5±8.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 46.3±6.0 kJ/mol
    Flash Point: 84.4±0.0 °C
    Index of Refraction: 1.497
    Molar Refractivity: 24.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.62
    ACD/LogD (pH 5.5): -0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.83
    ACD/LogD (pH 7.4): -1.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 9.7±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 83.9±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.948  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.095e+004
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74168 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 :   5.65E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.961E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -4.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5886
   Biowin2 (Non-Linear Model)     :   0.6241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1304  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9354  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7029
   Biowin6 (MITI Non-Linear Model):   0.8404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3690
 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):  115 Pa (0.862 mm Hg)
  Log Koa (Koawin est  ): 5.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E-008 
       Octanol/air (Koa) model:  2.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.43E-007 
       Mackay model           :  2.09E-006 
       Octanol/air (Koa) model:  1.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7438 E-12 cm3/molecule-sec
      Half-Life =    14.380 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.52E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.528
      Log Koc:  0.548 

 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: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1038  hours   (43.25 days)
    Half-Life from Model Lake : 1.141E+004  hours   (475.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.53            345          1000       
   Water     35.9            360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0794          3.24e+003    0          
     Persistence Time: 461 hr

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