ChemSpider 2D Image | 1,3-Dimethoxy-2-(methylthio)benzene | C9H12O2S

1,3-Dimethoxy-2-(methylthio)benzene

  • Molecular FormulaC9H12O2S
  • Average mass184.255 Da
  • Monoisotopic mass184.055801 Da
  • ChemSpider ID524668

More details:






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

1,3-Dimethoxy-2-(methylsulfanyl)benzene [ACD/IUPAC Name]
1,3-Diméthoxy-2-(méthylsulfanyl)benzène [French] [ACD/IUPAC Name]
1,3-Dimethoxy-2-(methylsulfanyl)benzol [German] [ACD/IUPAC Name]
1,3-Dimethoxy-2-(methylthio)benzene
Benzene, 1,3-dimethoxy-2-(methylthio)- [ACD/Index Name]
MFCD00010334 [MDL number]
1,3-Dimethoxy-2-(methylsulfanyl)benzene; 2,6-Dimethoxythioanisole
1,3-Dimethoxy-2-(methylsulphanyl)benzene, 2,6-Dimethoxythioanisole
1,3-Dimethoxy-2-(methylsulphanyl)benzene; 2,6-Dimethoxythioanisole
1,3-dimethoxy-2-methylthiobenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge4_000892 [DBID]
ZINC00142946 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 267.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 115.4±24.6 °C
Index of Refraction: 1.544
Molar Refractivity: 52.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.61
ACD/KOC (pH 5.5): 820.03
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.61
ACD/KOC (pH 7.4): 820.03
Polar Surface Area: 44 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 39.2±5.0 dyne/cm
Molar Volume: 165.2±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00865  (Modified Grain method)
    Subcooled liquid VP: 0.013 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):  232.7
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-007  atm-m3/mole
   Group Method:   1.69E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.012E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -4.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9236
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5803
   Biowin6 (MITI Non-Linear Model):   0.5672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6671
 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):  1.73 Pa (0.013 mm Hg)
  Log Koa (Koawin est  ): 7.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-006 
       Octanol/air (Koa) model:  6.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-005 
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  0.000502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.3732 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.4
      Log Koc:  2.437 

 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 = 1.422 (BCF = 26.41)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.000169 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.088  hours
    Half-Life from Model Lake :      180.2  hours   (7.509 days)

 Removal In Wastewater Treatment:
    Total removal:              11.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.80  percent
    Total to Air:                7.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.178           1.73         1000       
   Water     17.4            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.237           8.1e+003     0          
     Persistence Time: 737 hr




                    

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