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ChemSpider 2D Image | 6-Cyclohexylhexanoic acid | C12H22O2

6-Cyclohexylhexanoic acid

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID190759

More details:






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

6-Cyclohexylhexanoic acid [ACD/IUPAC Name]
6-Cyclohexylhexansäure [German] [ACD/IUPAC Name]
Acide 6-cyclohexylhexanoïque [French] [ACD/IUPAC Name]
Cyclohexanehexanoic acid [ACD/Index Name]
MFCD04114358 [MDL number]
[4354-56-7]
[6283-88-1]
4354-56-7 [RN]
'4354-56-7
4354-56-7/6283-88-1
More...

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

AIDS017610 [DBID]
AIDS-017610 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_009395 [DBID]
NSC2174 [DBID]
NSC7743 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-12824]
    • Safety:

      20/21/22 Novochemy [NC-12824]
      20/21/36/37/39 Novochemy [NC-12824]
      GHS07; GHS09 Novochemy [NC-12824]
      H332; H403 Novochemy [NC-12824]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-12824]
      R52/53 Novochemy [NC-12824]
      Warning Novochemy [NC-12824]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 316.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.3±6.0 kJ/mol
Flash Point: 152.5±10.3 °C
Index of Refraction: 1.470
Molar Refractivity: 57.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 98.81
ACD/KOC (pH 5.5): 553.51
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 1.59
ACD/KOC (pH 7.4): 8.88
Polar Surface Area: 37 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 204.7±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000223  (Modified Grain method)
    Subcooled liquid VP: 0.000876 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):  8.616
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.368 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 :   4.11E-006  atm-m3/mole
   Group Method:   1.28E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.754E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -3.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7258
   Biowin2 (Non-Linear Model)     :   0.6976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1255  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9472  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6615
   Biowin6 (MITI Non-Linear Model):   0.7569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5922
 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):  0.117 Pa (0.000876 mm Hg)
  Log Koa (Koawin est  ): 8.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  9.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000927 
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.0075 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7091 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303
      Log Koc:  2.481 

 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: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      645.6  hours   (26.9 days)
    Half-Life from Model Lake :       7161  hours   (298.4 days)

 Removal In Wastewater Treatment:
    Total removal:              70.79  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       1               14.5         1000       
   Water     19.6            360          1000       
   Soil      64.6            720          1000       
   Sediment  14.8            3.24e+003    0          
     Persistence Time: 553 hr




                    

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