ChemSpider 2D Image | 2-Methyloctahydro-2H-thiochromen-4-ol | C10H18OS

2-Methyloctahydro-2H-thiochromen-4-ol

  • Molecular FormulaC10H18OS
  • Average mass186.314 Da
  • Monoisotopic mass186.107834 Da
  • ChemSpider ID2105649

More details:

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

2H-1-Benzothiopyran-4-ol, octahydro-2-methyl- [ACD/Index Name]
2-Methyloctahydro-2H-thiochromen-4-ol [ACD/IUPAC Name]
2-Methyloctahydro-2H-thiochromen-4-ol [German] [ACD/IUPAC Name]
2-Méthyloctahydro-2H-thiochromén-4-ol [French] [ACD/IUPAC Name]
2-Methyl-octahydro-thiochromen-4-ol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 301.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.8±6.0 kJ/mol
Flash Point: 146.7±24.7 °C
Index of Refraction: 1.530
Molar Refractivity: 54.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.61
ACD/KOC (pH 5.5): 649.21
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.61
ACD/KOC (pH 7.4): 649.21
Polar Surface Area: 46 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 174.9±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000176  (Modified Grain method)
    Subcooled liquid VP: 0.000427 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):  359.7
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  854.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.199E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -5.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8176
   Biowin2 (Non-Linear Model)     :   0.8147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9474  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4678
   Biowin6 (MITI Non-Linear Model):   0.2378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4470
 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):  0.0569 Pa (0.000427 mm Hg)
  Log Koa (Koawin est  ): 8.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-005 
       Octanol/air (Koa) model:  3.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0019 
       Mackay model           :  0.0042 
       Octanol/air (Koa) model:  0.00294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4608 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.8
      Log Koc:  2.173 

 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 = 1.242 (BCF = 17.46)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+004  hours   (617.8 days)
    Half-Life from Model Lake : 1.619E+005  hours   (6745 days)

 Removal In Wastewater Treatment:
    Total removal:               3.16  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.285           3.98         1000       
   Water     24.7            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.178           3.24e+003    0          
     Persistence Time: 508 hr

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