ChemSpider 2D Image | (1-Sulfanylcyclohexyl)acetic acid | C8H14O2S

(1-Sulfanylcyclohexyl)acetic acid

  • Molecular FormulaC8H14O2S
  • Average mass174.261 Da
  • Monoisotopic mass174.071457 Da
  • ChemSpider ID115134

More details:

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

(1-Sulfanylcyclohexyl)acetic acid [ACD/IUPAC Name]
(1-Sulfanylcyclohexyl)essigsäure [German] [ACD/IUPAC Name]
Acide (1-sulfanylcyclohexyl)acétique [French] [ACD/IUPAC Name]
Cyclohexaneacetic acid, 1-mercapto- [ACD/Index Name]
108330-39-8 [RN]
1-Mercaptocyclohexaneacetic acid
2-(1-sulfanylcyclohexyl)acetic acid
3,3-pentamethylene-3-mercaptopropionic acid
3-MCA
3-Mercapto-3,3-cyclopentamethylenepropionic acid
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 312.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.9±6.0 kJ/mol
Flash Point: 142.9±20.4 °C
Index of Refraction: 1.525
Molar Refractivity: 46.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 2.43
ACD/KOC (pH 5.5): 34.31
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 151.8±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000509  (Modified Grain method)
    Subcooled liquid VP: 0.00196 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):  648.7
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3276.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.799E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -5.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5533
   Biowin2 (Non-Linear Model)     :   0.3668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9666  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8285  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5905
   Biowin6 (MITI Non-Linear Model):   0.6549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1145
 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):  0.261 Pa (0.00196 mm Hg)
  Log Koa (Koawin est  ): 8.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  7.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000414 
       Mackay model           :  0.000918 
       Octanol/air (Koa) model:  0.00572 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9469 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.5
      Log Koc:  1.597 

 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: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.648E+004  hours   (686.7 days)
    Half-Life from Model Lake : 1.799E+005  hours   (7496 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.347           6.27         1000       
   Water     22.5            360          1000       
   Soil      76.9            720          1000       
   Sediment  0.239           3.24e+003    0          
     Persistence Time: 550 hr

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