ChemSpider 2D Image | Cyclohexanecarboxylate | C7H11O2

Cyclohexanecarboxylate

  • Molecular FormulaC7H11O2
  • Average mass127.162 Da
  • Monoisotopic mass127.076454 Da
  • ChemSpider ID147791

  • Charge - Charge

More details:

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

3198-23-0 [RN]
Cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexane-1-carboxylate
Cyclohexanecarboxylate [ACD/IUPAC Name]
Cyclohexanecarboxylate [French] [ACD/IUPAC Name]
Cyclohexanecarboxylato, ion(1-) [ACD/Index Name]
cyclohexanecarboxylic acid, ion(1-)
3904573 [Beilstein]

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

CCRIS 7682 [DBID]
CHEBI:27804 [DBID]
  • Miscellaneous

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

Density:
Boiling Point: 233.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 51.7±6.0 kJ/mol
Flash Point: 107.0±13.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 3.89
ACD/KOC (pH 5.5): 58.78
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.36
    Log Kow (Exper. database match) =  1.96
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0568  (Modified Grain method)
    MP  (exp database):  31.5 deg C
    BP  (exp database):  232.5 deg C
    Subcooled liquid VP: 0.065 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):  4919
       log Kow used: 1.96 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4600 mg/L (25 deg C)
        Exper. Ref:  NIYAZOU,AN ET AL (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22651 mg/L
    Wat Sol (Exper. database match) =  4600.00
       Exper. Ref:  NIYAZOU,AN ET AL (1975)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-007  atm-m3/mole
   Group Method:   2.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.947E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (exp database)
  Log Kaw used:  -4.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7592
   Biowin2 (Non-Linear Model)     :   0.8620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2805  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0484  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6231
   Biowin6 (MITI Non-Linear Model):   0.7337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4622
 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):  8.67 Pa (0.065 mm Hg)
  Log Koa (Koawin est  ): 6.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-007 
       Octanol/air (Koa) model:  5.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.77E-005 
       Octanol/air (Koa) model:  4.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7865 E-12 cm3/molecule-sec
      Half-Life =     1.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.49
      Log Koc:  1.161 

 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: 1.96 (expkow database)

 Volatilization from Water:
    Henry LC:  2.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2256  hours   (93.99 days)
    Half-Life from Model Lake :  2.47E+004  hours   (1029 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.45            26.2         1000       
   Water     29.4            208          1000       
   Soil      68              416          1000       
   Sediment  0.0905          1.87e+003    0          
     Persistence Time: 303 hr

Click to predict properties on the Chemicalize site


Advertisement