ChemSpider 2D Image | 4-Hydroxycyclohexylcarboxylic acid | C7H12O3

4-Hydroxycyclohexylcarboxylic acid

  • Molecular FormulaC7H12O3
  • Average mass144.168 Da
  • Monoisotopic mass144.078644 Da
  • ChemSpider ID133210

More details:






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

17419-81-7 [RN]
4-Hydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
4-Hydroxycyclohexane carboxylic acid
4-Hydroxycyclohexane-1-Carboxylic Acid
4-Hydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
4-Hydroxycyclohexylcarboxylic acid
Acide 4-hydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-hydroxy- [ACD/Index Name]
MFCD00077974 [MDL number]
[17419-81-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C04404 [DBID]
CHEBI:16817 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 307.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±6.0 kJ/mol
    Flash Point: 154.2±22.4 °C
    Index of Refraction: 1.523
    Molar Refractivity: 35.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.07
    ACD/LogD (pH 5.5): -0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.31
    ACD/LogD (pH 7.4): -2.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 14.0±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 115.7±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) =  0.82
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  287.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  76.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.6E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000294 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):  1.293e+005
           log Kow used: 0.82 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.4526e+005 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 :   3.64E-011  atm-m3/mole
       Group Method:   5.60E-012  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.408E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.82  (KowWin est)
      Log Kaw used:  -8.827  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.647
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9103
       Biowin2 (Non-Linear Model)     :   0.9383
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.4051  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.1548  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7293
       Biowin6 (MITI Non-Linear Model):   0.7667
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7545
     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):  0.0392 Pa (0.000294 mm Hg)
      Log Koa (Koawin est  ): 9.647
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.65E-005 
           Octanol/air (Koa) model:  0.00109 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00276 
           Mackay model           :  0.00609 
           Octanol/air (Koa) model:  0.0801 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  18.7861 E-12 cm3/molecule-sec
          Half-Life =     0.569 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.832 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00442 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: 0.82 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.6E-012 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 1.255E+008  hours   (5.231E+006 days)
        Half-Life from Model Lake : 1.369E+009  hours   (5.706E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       0.000193        13.7         1000       
       Water     32.1            208          1000       
       Soil      67.9            416          1000       
       Sediment  0.0588          1.87e+003    0          
         Persistence Time: 397 hr
    
    
    
    
                        

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