ChemSpider 2D Image | MFCD00027616 | C9H12OS

MFCD00027616

  • Molecular FormulaC9H12OS
  • Average mass168.256 Da
  • Monoisotopic mass168.060883 Da
  • ChemSpider ID4325962

More details:

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

1-Methoxy-4-[(methylsulfanyl)methyl]benzene [ACD/IUPAC Name]
1-Méthoxy-4-[(méthylsulfanyl)méthyl]benzène [French] [ACD/IUPAC Name]
1-Methoxy-4-[(methylsulfanyl)methyl]benzol [German] [ACD/IUPAC Name]
1-methoxy-4-[(methylthio)methyl]benzene
1-methoxy-4-[(methylthio)methyl]benzene|4-(METHYLTHIOMETHYL)ANISOLE
5925-86-0 [RN]
Benzene, 1-methoxy-4-[(methylthio)methyl]- [ACD/Index Name]
MFCD00027616
(4-methoxybenzyl)(methyl)sulfane
(4-methoxybenzyl)(methyl)sulfane(wxc09027)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 248.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.6±3.0 kJ/mol
    Flash Point: 104.3±20.4 °C
    Index of Refraction: 1.543
    Molar Refractivity: 50.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 123.06
    ACD/KOC (pH 5.5): 1090.71
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 123.06
    ACD/KOC (pH 7.4): 1090.71
    Polar Surface Area: 35 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 160.2±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0337  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  305.2
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.445E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -3.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7994
   Biowin2 (Non-Linear Model)     :   0.9462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7692  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3848
   Biowin6 (MITI Non-Linear Model):   0.3511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4659
 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):  4.36 Pa (0.0327 mm Hg)
  Log Koa (Koawin est  ): 6.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-007 
       Octanol/air (Koa) model:  8.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-005 
       Mackay model           :  5.5E-005 
       Octanol/air (Koa) model:  6.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0743 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.99E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  679.8
      Log Koc:  2.832 

 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 = 1.385 (BCF = 24.27)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      203.8  hours   (8.494 days)
    Half-Life from Model Lake :       2333  hours   (97.19 days)

 Removal In Wastewater Treatment:
    Total removal:               4.06  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.74  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.681           6.92         1000       
   Water     26.2            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.26            3.24e+003    0          
     Persistence Time: 451 hr

    Click to predict properties on the Chemicalize site


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