ChemSpider 2D Image | (Cyclohexyloxy)acetic acid | C8H14O3

(Cyclohexyloxy)acetic acid

  • Molecular FormulaC8H14O3
  • Average mass158.195 Da
  • Monoisotopic mass158.094299 Da
  • ChemSpider ID166680

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

(Cyclohexyloxy)acetic acid [ACD/IUPAC Name]
(Cyclohexyloxy)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, (cyclohexyloxy)-
Acetic acid, 2-(cyclohexyloxy)- [ACD/Index Name]
Acide (cyclohexyloxy)acétique [French] [ACD/IUPAC Name]
(cyclohexyloxy)aceticacid
[71995-54-5] [RN]
2-(cyclohexyloxy)acetic acid
2-(Cyclohexyloxy)aceticAcid
2-cyclohexyloxyacetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03001653 [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: 305.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±6.0 kJ/mol
    Flash Point: 124.6±13.9 °C
    Index of Refraction: 1.473
    Molar Refractivity: 40.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): -0.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 39.7±5.0 dyne/cm
    Molar Volume: 143.9±5.0 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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0042  (Modified Grain method)
    Subcooled liquid VP: 0.00926 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):  7584
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5279e+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 :   8.25E-008  atm-m3/mole
   Group Method:   8.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -5.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3976
   Biowin2 (Non-Linear Model)     :   0.1167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2055  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9953  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5846
   Biowin6 (MITI Non-Linear Model):   0.6151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2310
 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):  1.23 Pa (0.00926 mm Hg)
  Log Koa (Koawin est  ): 7.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-006 
       Octanol/air (Koa) model:  2.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.78E-005 
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  0.000226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7619 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000141 (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: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8927  hours   (372 days)
    Half-Life from Model Lake :  9.75E+004  hours   (4062 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.619           8.63         1000       
   Water     33.7            360          1000       
   Soil      65.6            720          1000       
   Sediment  0.0844          3.24e+003    0          
     Persistence Time: 459 hr

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