ChemSpider 2D Image | 1-Methylcyclohexanecarboxylic acid | C8H14O2

1-Methylcyclohexanecarboxylic acid

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID63909

More details:






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

1-Methylcyclohexancarbonsäure [German] [ACD/IUPAC Name]
1-Methylcyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 1-méthylcyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1-methyl- [ACD/Index Name]
1123-25-7 [RN]
1-Carboxy-1-methylcyclohexane
1-Methyl-1-cyclohexanecarboxylic Acid
1-Methyl-1-cyclohexanecarboxylicAcid
1-Methyl-1-cyclohexanoic acid
1-Methylcyclohexane-1-Carboxylic Acid
More...

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

142824_ALDRICH [DBID]
BRN 1859220 [DBID]
MFCD00001463 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 234.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.8±6.0 kJ/mol
Flash Point: 100.6±0.0 °C
Index of Refraction: 1.472
Molar Refractivity: 38.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 7.27
ACD/KOC (pH 5.5): 93.72
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.58
Polar Surface Area: 37 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 137.1±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0479  (Modified Grain method)
    MP  (exp database):  36-39 deg C
    BP  (exp database):  234 deg C
    Subcooled liquid VP: 0.0602 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):  811
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10718 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 :   1.32E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -4.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5686
   Biowin2 (Non-Linear Model)     :   0.4774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0374  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8747  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6369
   Biowin6 (MITI Non-Linear Model):   0.7606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0090
 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):  8.03 Pa (0.0602 mm Hg)
  Log Koa (Koawin est  ): 7.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-007 
       Octanol/air (Koa) model:  2.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-005 
       Mackay model           :  2.99E-005 
       Octanol/air (Koa) model:  0.000235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7525 E-12 cm3/molecule-sec
      Half-Life =     1.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.13
      Log Koc:  1.345 

 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: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      530.1  hours   (22.09 days)
    Half-Life from Model Lake :       5883  hours   (245.1 days)

 Removal In Wastewater Treatment:
    Total removal:               4.43  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.1             33.1         1000       
   Water     25              360          1000       
   Soil      72.6            720          1000       
   Sediment  0.295           3.24e+003    0          
     Persistence Time: 481 hr




                    

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