ChemSpider 2D Image | 4-methylthioanisole | C8H10S

4-methylthioanisole

  • Molecular FormulaC8H10S
  • Average mass138.230 Da
  • Monoisotopic mass138.050323 Da
  • ChemSpider ID62543

More details:

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

1-Methyl-4-(methylsulfanyl)benzene [ACD/IUPAC Name]
1-Méthyl-4-(méthylsulfanyl)benzène [French] [ACD/IUPAC Name]
1-Methyl-4-(methylsulfanyl)benzol [German] [ACD/IUPAC Name]
210-773-8 [EINECS]
4-(Methylthio)toluene
4-Methyl-(1-thiaethyl)benzene
4-methylthioanisole
623-13-2 [RN]
Benzene, 1-methyl-4- (methylthio)-
Benzene, 1-methyl-4-(methylthio)- [ACD/Index Name]
More...

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

MFCD00008560 [DBID]
275956_ALDRICH [DBID]
AI3-18866 [DBID]
CCRIS 1775 [DBID]
NSC 6226 [DBID]
NSC 6256 [DBID]
NSC6226 [DBID]
NSC6256 [DBID]
ZINC01693361 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 222.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.559
Molar Refractivity: 44.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 240.36
ACD/KOC (pH 5.5): 1761.27
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 240.36
ACD/KOC (pH 7.4): 1761.27
Polar Surface Area: 25 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 36.2±5.0 dyne/cm
Molar Volume: 136.3±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.241  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  176.9
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-004  atm-m3/mole
   Group Method:   2.74E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.478E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -2.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7364
   Biowin2 (Non-Linear Model)     :   0.8352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8189  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3757
   Biowin6 (MITI Non-Linear Model):   0.3413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0030
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5802
     BioHC Half-Life (days)     :   3.8034

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  29.6 Pa (0.222 mm Hg)
  Log Koa (Koawin est  ): 5.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  4.79E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-006 
       Mackay model           :  8.11E-006 
       Octanol/air (Koa) model:  3.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6067 E-12 cm3/molecule-sec
      Half-Life =     0.644 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.6
      Log Koc:  2.924 

 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 = 1.719 (BCF = 52.32)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.000274 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.712  hours
    Half-Life from Model Lake :      139.1  hours   (5.795 days)

 Removal In Wastewater Treatment:
    Total removal:              17.38  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.52  percent
    Total to Air:               10.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.09            15.5         1000       
   Water     19.9            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.433           3.24e+003    0          
     Persistence Time: 404 hr

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