ChemSpider 2D Image | 2-(cyclohexylthio)acetic acid | C8H14O2S

2-(cyclohexylthio)acetic acid

  • Molecular FormulaC8H14O2S
  • Average mass174.261 Da
  • Monoisotopic mass174.071457 Da
  • ChemSpider ID10467112

More details:

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

(Cyclohexylsulfanyl)acetic acid [ACD/IUPAC Name]
(Cyclohexylsulfanyl)essigsäure [German] [ACD/IUPAC Name]
2-(cyclohexylthio)acetic acid
52363-15-2 [RN]
Acetic acid, 2-(cyclohexylthio)- [ACD/Index Name]
Acide (cyclohexylsulfanyl)acétique [French] [ACD/IUPAC Name]
(Cyclohexylthio)acetic acid
2-(cyclohexylsulfanyl)acetic acid
2-cyclohexylsulfanylacetic acid
acetic acid, (cyclohexylthio)-

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 309.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±6.0 kJ/mol
    Flash Point: 140.8±23.2 °C
    Index of Refraction: 1.528
    Molar Refractivity: 46.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 0.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.11
    ACD/LogD (pH 7.4): -0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 45.2±5.0 dyne/cm
    Molar Volume: 151.7±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000665  (Modified Grain method)
    Subcooled liquid VP: 0.00207 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):  1195
       log Kow used: 2.44 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8000 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7115.7 mg/L
    Wat Sol (Exper. database match) =  8000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.276E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -6.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7373
   Biowin2 (Non-Linear Model)     :   0.7645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1787  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9819  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5354
   Biowin6 (MITI Non-Linear Model):   0.5280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4882
 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):  0.276 Pa (0.00207 mm Hg)
  Log Koa (Koawin est  ): 8.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  0.000156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000392 
       Mackay model           :  0.000869 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6423 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000631 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.29
      Log Koc:  1.684 

 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: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.291E+004  hours   (3038 days)
    Half-Life from Model Lake : 7.955E+005  hours   (3.315E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.149           6.82         1000       
   Water     20.9            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.133           3.24e+003    0          
     Persistence Time: 651 hr

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