ChemSpider 2D Image | 1-Methoxy-3-[(phenylsulfanyl)methyl]benzene | C14H14OS

1-Methoxy-3-[(phenylsulfanyl)methyl]benzene

  • Molecular FormulaC14H14OS
  • Average mass230.325 Da
  • Monoisotopic mass230.076538 Da
  • ChemSpider ID3554904

More details:






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

1-Methoxy-3-[(phenylsulfanyl)methyl]benzene [ACD/IUPAC Name]
1-Méthoxy-3-[(phénylsulfanyl)méthyl]benzène [French] [ACD/IUPAC Name]
1-Methoxy-3-[(phenylsulfanyl)methyl]benzol [German] [ACD/IUPAC Name]
Benzene, 1-methoxy-3-[(phenylthio)methyl]- [ACD/Index Name]
139599-68-1 [RN]
3-methoxy-1-(phenylthiomethyl)benzene

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

Density: 1.1±0.1 g/cm3
Boiling Point: 355.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 169.0±23.2 °C
Index of Refraction: 1.610
Molar Refractivity: 70.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 739.07
ACD/KOC (pH 5.5): 3935.55
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 739.07
ACD/KOC (pH 7.4): 3935.55
Polar Surface Area: 35 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 203.1±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00024 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):  5.482
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.118E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -4.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8979
   Biowin2 (Non-Linear Model)     :   0.9778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2408
   Biowin6 (MITI Non-Linear Model):   0.1389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2865
 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):  0.032 Pa (0.00024 mm Hg)
  Log Koa (Koawin est  ): 8.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-005 
       Octanol/air (Koa) model:  0.000192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00337 
       Mackay model           :  0.00744 
       Octanol/air (Koa) model:  0.0151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1198 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.483E+004
      Log Koc:  4.171 

 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 = 2.675 (BCF = 472.6)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1186  hours   (49.43 days)
    Half-Life from Model Lake : 1.307E+004  hours   (544.5 days)

 Removal In Wastewater Treatment:
    Total removal:              49.61  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.134           3.46         1000       
   Water     15.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  8.94            8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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