ChemSpider 2D Image | Mesityl benzenecarbodithioate | C16H16S2

Mesityl benzenecarbodithioate

  • Molecular FormulaC16H16S2
  • Average mass272.428 Da
  • Monoisotopic mass272.069336 Da
  • ChemSpider ID713578

More details:

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

Benzènecarbodithioate de mésityle [French] [ACD/IUPAC Name]
Benzenecarbodithioic acid, 2,4,6-trimethylphenyl ester [ACD/Index Name]
Mesityl benzenecarbodithioate [ACD/IUPAC Name]
Mesityl-benzolcarbodithioat [German] [ACD/IUPAC Name]
20876-79-3 [RN]
Mesityl benzodithioate

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

AB-131/42300999 [DBID]
ZINC00330248 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 386.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 187.6±30.7 °C
Index of Refraction: 1.648
Molar Refractivity: 85.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9157.37
ACD/KOC (pH 5.5): 23846.53
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9157.37
ACD/KOC (pH 7.4): 23846.53
Polar Surface Area: 57 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 233.8±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-006  (Modified Grain method)
    Subcooled liquid VP: 1.49E-005 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):  0.2165
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.904E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -3.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9100
   Biowin2 (Non-Linear Model)     :   0.9353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3946  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0836
   Biowin6 (MITI Non-Linear Model):   0.0272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7291
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.00031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.0242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0097 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.21E+004
      Log Koc:  4.083 

 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 = 3.729 (BCF = 5362)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      90.34  hours   (3.764 days)
    Half-Life from Model Lake :       1124  hours   (46.83 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.95  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       0.191           9.87         1000       
   Water     5.35            900          1000       
   Soil      40.9            1.8e+003     1000       
   Sediment  53.6            8.1e+003     0          
     Persistence Time: 2.16e+003 hr

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