ChemSpider 2D Image | 3,5-Dichlorothioanisole | C7H6Cl2S

3,5-Dichlorothioanisole

  • Molecular FormulaC7H6Cl2S
  • Average mass193.094 Da
  • Monoisotopic mass191.956726 Da
  • ChemSpider ID114509

More details:

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

1,3-Dichlor-5-(methylsulfanyl)benzol [German] [ACD/IUPAC Name]
1,3-Dichloro-5-(methylsulfanyl)benzene [ACD/IUPAC Name]
1,3-Dichloro-5-(méthylsulfanyl)benzène [French] [ACD/IUPAC Name]
3,5-dichlorophenyl methyl sulfide
3,5-Dichlorothioanisole
68121-46-0 [RN]
Benzene, 1,3-dichloro-5-(methylthio)- [ACD/Index Name]
(3,5-dichlorophenyl)(methyl)sulfane
[68121-46-0] [RN]
1,3-dichloro-5-methylsulfanylbenzene
More...

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

MFCD00870149 [DBID]
549266_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00404113 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 249.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 103.9±21.7 °C
Index of Refraction: 1.603
Molar Refractivity: 49.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1040.90
ACD/KOC (pH 5.5): 5028.76
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1040.90
ACD/KOC (pH 7.4): 5028.76
Polar Surface Area: 25 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 142.7±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0218  (Modified Grain method)
    Subcooled liquid VP: 0.0277 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):  22.92
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-005  atm-m3/mole
   Group Method:   1.86E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.417E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -2.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2908
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2385  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1751
   Biowin6 (MITI Non-Linear Model):   0.0428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3343
 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):  3.69 Pa (0.0277 mm Hg)
  Log Koa (Koawin est  ): 6.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-007 
       Octanol/air (Koa) model:  5.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.93E-005 
       Mackay model           :  6.5E-005 
       Octanol/air (Koa) model:  4.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2815 E-12 cm3/molecule-sec
      Half-Life =     1.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.72E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1358
      Log Koc:  3.133 

 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 = 2.290 (BCF = 194.9)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.000186 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.792  hours
    Half-Life from Model Lake :      179.7  hours   (7.488 days)

 Removal In Wastewater Treatment:
    Total removal:              30.33  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    23.80  percent
    Total to Air:                6.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.58            35.3         1000       
   Water     12              900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  2.13            8.1e+003     0          
     Persistence Time: 992 hr

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