ChemSpider 2D Image | 3177 | C10H18OS

3177

  • Molecular FormulaC10H18OS
  • Average mass186.314 Da
  • Monoisotopic mass186.107834 Da
  • ChemSpider ID55833

More details:






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

2-(1-MERCAPTO-1-METHYLETHYL)-5-METHYLCYCLOHEXANONE
2-(2-Mercaptopropan-2-yl)-5-methylcyclohexanone
253-953-1 [EINECS]
3177
38462-22-5 [RN]
5-Methyl-2-(1-methyl-1-sulfanylethyl)cyclohexanone
5-Methyl-2-(2-sulfanyl-2-propanyl)cyclohexanon [German] [ACD/IUPAC Name]
5-Methyl-2-(2-sulfanyl-2-propanyl)cyclohexanone [ACD/IUPAC Name]
5-Méthyl-2-(2-sulfanyl-2-propanyl)cyclohexanone [French] [ACD/IUPAC Name]
5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexanone
More...

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

9BM9FFW27E [DBID]
UNII:9BM9FFW27E [DBID]
FEMA No. 3177 [DBID]
W317705_ALDRICH [DBID]
W317713_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 273.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 108.3±0.0 °C
Index of Refraction: 1.490
Molar Refractivity: 54.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 79.77
ACD/KOC (pH 5.5): 799.76
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 79.72
ACD/KOC (pH 7.4): 799.21
Polar Surface Area: 56 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 186.7±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00748  (Modified Grain method)
    Subcooled liquid VP: 0.0105 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):  218.4
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  396.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.396E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -3.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4817
   Biowin2 (Non-Linear Model)     :   0.1403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4285
   Biowin6 (MITI Non-Linear Model):   0.2476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4099
 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):  1.4 Pa (0.0105 mm Hg)
  Log Koa (Koawin est  ): 6.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  6.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-005 
       Mackay model           :  0.000171 
       Octanol/air (Koa) model:  5.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2644 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.7
      Log Koc:  2.252 

 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 = 1.437 (BCF = 27.38)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      143.3  hours   (5.972 days)
    Half-Life from Model Lake :       1678  hours   (69.92 days)

 Removal In Wastewater Treatment:
    Total removal:               4.50  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.08  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.244           5.01         1000       
   Water     20.6            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 971 hr




                    

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