ChemSpider 2D Image | 1-Chlorocyclopropanecarboxylic acid | C4H5ClO2

1-Chlorocyclopropanecarboxylic acid

  • Molecular FormulaC4H5ClO2
  • Average mass120.534 Da
  • Monoisotopic mass119.997810 Da
  • ChemSpider ID15079129

More details:

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

108817-35-2 [RN]
1-Chlorcyclopropancarbonsäure [German] [ACD/IUPAC Name]
1-chlorocyclopropane-1-carboxylic acid
1-Chlorocyclopropanecarboxylic acid [ACD/IUPAC Name]
Acide 1-chlorocyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 1-chloro- [ACD/Index Name]
4023-34-1 [RN]
atoms 7 bonds 7
Cyclopropanecarboxylic acid chloride
MFCD19228827

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

BRN 0112169 [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: 231.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±6.0 kJ/mol
    Flash Point: 93.5±22.6 °C
    Index of Refraction: 1.517
    Molar Refractivity: 25.0±0.4 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): -2.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 9.9±0.5 10-24cm3
    Surface Tension: 48.4±5.0 dyne/cm
    Molar Volume: 82.6±5.0 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.525  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.855e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96581 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 :   1.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.917E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -5.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4675
   Biowin2 (Non-Linear Model)     :   0.1630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9121  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8054  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6429
   Biowin6 (MITI Non-Linear Model):   0.6019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4339
 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):  63.9 Pa (0.479 mm Hg)
  Log Koa (Koawin est  ): 6.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7E-008 
       Octanol/air (Koa) model:  5.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.7E-006 
       Mackay model           :  3.76E-006 
       Octanol/air (Koa) model:  4.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5660 E-12 cm3/molecule-sec
      Half-Life =    18.899 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.73E-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: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4286  hours   (178.6 days)
    Half-Life from Model Lake : 4.685E+004  hours   (1952 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.36            454          1000       
   Water     36              360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 522 hr

    Click to predict properties on the Chemicalize site


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