ChemSpider 2D Image | MFCD01724545 | C14H24O3

MFCD01724545

  • Molecular FormulaC14H24O3
  • Average mass240.339 Da
  • Monoisotopic mass240.172546 Da
  • ChemSpider ID86541

More details:

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

Acide dicyclohexyl(hydroxy)acétique [French] [ACD/IUPAC Name]
Cyclohexaneacetic acid, α-cyclohexyl-α-hydroxy- [ACD/Index Name]
Dicyclohexyl(hydroxy)acetic acid [ACD/IUPAC Name]
Dicyclohexyl(hydroxy)essigsäure [German] [ACD/IUPAC Name]
Dicyclohexylglycolic acid
MFCD01724545
2,2-dicyclohexyl-2-hydroxyacetic acid
4-10-00-00099 [Beilstein]
6313-70-8 [RN]
63981-40-8 [RN]
More...

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

AIDS017644 [DBID]
AIDS-017644 [DBID]
BRN 3093433 [DBID]
NSC 40177 [DBID]
NSC40177 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 405.8±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±6.0 kJ/mol
    Flash Point: 213.4±17.7 °C
    Index of Refraction: 1.532
    Molar Refractivity: 65.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 3.14
    ACD/KOC (pH 5.5): 21.45
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 210.8±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-007  (Modified Grain method)
    Subcooled liquid VP: 1.52E-006 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):  41.94
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2946.6 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 :   4.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -4.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5219
   Biowin2 (Non-Linear Model)     :   0.1848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8205  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4681
   Biowin6 (MITI Non-Linear Model):   0.3159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4326
 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):  0.000203 Pa (1.52E-006 mm Hg)
  Log Koa (Koawin est  ): 9.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  0.000264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.348 
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  0.0207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0967 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.8
      Log Koc:  1.688 

 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: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1824  hours   (76.01 days)
    Half-Life from Model Lake : 2.003E+004  hours   (834.6 days)

 Removal In Wastewater Treatment:
    Total removal:              47.44  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.505           6.92         1000       
   Water     21.4            360          1000       
   Soil      72.4            720          1000       
   Sediment  5.74            3.24e+003    0          
     Persistence Time: 529 hr

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