ChemSpider 2D Image | MTMC | C8H10OS

MTMC

  • Molecular FormulaC8H10OS
  • Average mass154.229 Da
  • Monoisotopic mass154.045242 Da
  • ChemSpider ID17367

More details:






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

221-496-7 [EINECS]
3120-74-9 [RN]
3-Methyl-4-(methylsulfanyl)phenol [ACD/IUPAC Name]
3-Methyl-4-(methylsulfanyl)phenol [German] [ACD/IUPAC Name]
3-Méthyl-4-(méthylsulfanyl)phénol [French] [ACD/IUPAC Name]
3-Methyl-4-methylthiophenol
4-(Methylsulfanyl)-m-cresol
4-(Methylthio)-m-cresol
GP2225000
MTMC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

304RF69F8F [DBID]
MFCD00045773 [DBID]
673145_ALDRICH [DBID]
AI3-28074 [DBID]
BRN 1210322 [DBID]
CCRIS 4693 [DBID]
NSC 87560 [DBID]
NSC87560 [DBID]
UNII:304RF69F8F [DBID]
UNII-304RF69F8F [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 263.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 128.7±24.1 °C
Index of Refraction: 1.597
Molar Refractivity: 45.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.41
ACD/KOC (pH 5.5): 542.70
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.26
ACD/KOC (pH 7.4): 541.01
Polar Surface Area: 46 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 133.6±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00277  (Modified Grain method)
    Subcooled liquid VP: 0.00549 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):  1476
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2519.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-008  atm-m3/mole
   Group Method:   3.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.808E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -6.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8446
   Biowin2 (Non-Linear Model)     :   0.9092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8399  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3841
   Biowin6 (MITI Non-Linear Model):   0.3206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1792
 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):  0.732 Pa (0.00549 mm Hg)
  Log Koa (Koawin est  ): 8.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E-006 
       Octanol/air (Koa) model:  0.000152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000148 
       Mackay model           :  0.000328 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7711 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1387
      Log Koc:  3.142 

 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 = 1.349 (BCF = 22.33)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.151E+004  hours   (896.4 days)
    Half-Life from Model Lake : 2.348E+005  hours   (9783 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.261           4.69         1000       
   Water     22.7            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.207           3.24e+003    0          
     Persistence Time: 550 hr




                    

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