ChemSpider 2D Image | Dicyclohexylacetic acid | C14H24O2

Dicyclohexylacetic acid

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID2894853

More details:






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

52034-92-1 [RN]
Acide dicyclohexylacétique [French] [ACD/IUPAC Name]
Cyclohexaneacetic acid, α-cyclohexyl- [ACD/Index Name]
Dicyclohexylacetic acid [ACD/IUPAC Name]
Dicyclohexylessigsäure [German] [ACD/IUPAC Name]
[52034-92-1]
2,2-dicyclohexylacetic acid
dicyclohexyl acetic acid
dicyclohexylacetic acid, 98+%
DICYCLOHEXYLACETICACID
More...

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

MFCD00075017 [DBID]
333840_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar H33523
      36/37/38 Alfa Aesar H33523
      H315-H319-H335 Alfa Aesar H33523
      IRRITANT Matrix Scientific 064654
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H33523
      Warning Alfa Aesar H33523
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H33523

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

Density: 1.0±0.1 g/cm3
Boiling Point: 353.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 65.7±6.0 kJ/mol
Flash Point: 172.6±10.3 °C
Index of Refraction: 1.506
Molar Refractivity: 64.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 248.33
ACD/KOC (pH 5.5): 1086.19
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 4.01
ACD/KOC (pH 7.4): 17.52
Polar Surface Area: 37 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 215.7±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000243 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):  1.521
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.09 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 :   3.19E-006  atm-m3/mole
   Group Method:   5.48E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.578E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -3.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7134
   Biowin2 (Non-Linear Model)     :   0.6145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0680  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9096  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3974
   Biowin6 (MITI Non-Linear Model):   0.3079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2642
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0324 Pa (0.000243 mm Hg)
  Log Koa (Koawin est  ): 9.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-005 
       Octanol/air (Koa) model:  0.000638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00333 
       Mackay model           :  0.00735 
       Octanol/air (Koa) model:  0.0486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0719 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1031
      Log Koc:  3.013 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1602  hours   (66.74 days)
    Half-Life from Model Lake :  1.76E+004  hours   (733.3 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.542           10.7         1000       
   Water     11.9            360          1000       
   Soil      47.8            720          1000       
   Sediment  39.8            3.24e+003    0          
     Persistence Time: 765 hr




                    

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