ChemSpider 2D Image | S~1~,S~2~-Diphenyl 1,2-benzenedicarbothioate | C20H14O2S2

S1,S2-Diphenyl 1,2-benzenedicarbothioate

  • Molecular FormulaC20H14O2S2
  • Average mass350.454 Da
  • Monoisotopic mass350.043518 Da
  • ChemSpider ID125816

More details:

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

1,2-Benzènedicarbothioate de S1,S2-diphényle [French] [ACD/IUPAC Name]
1,2-Benzenedicarbothioic acid S,S-diphenyl ester
1,2-Benzenedicarbothioic acid, s,s-diphenyl ester
1,2-Benzenedicarbothioic acid, S1,S2-diphenyl ester [ACD/Index Name]
S1,S2-Diphenyl 1,2-benzenedicarbothioate [ACD/IUPAC Name]
S1,S2-Diphenyl-1,2-benzoldicarbothioat [German] [ACD/IUPAC Name]
1-S,2-S-diphenyl benzene-1,2-dicarbothioate
42797-33-1 [RN]
AC1L3LHU
AGN-PC-0JMSQU
More...

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

AQ-776/40210939 [DBID]
ZINC04671290 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 497.3±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 211.0±17.7 °C
    Index of Refraction: 1.696
    Molar Refractivity: 101.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.98
    ACD/BCF (pH 5.5): 3585.85
    ACD/KOC (pH 5.5): 12189.08
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3585.85
    ACD/KOC (pH 7.4): 12189.08
    Polar Surface Area: 85 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 63.2±5.0 dyne/cm
    Molar Volume: 264.2±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-010  (Modified Grain method)
    Subcooled liquid VP: 4.95E-008 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):  0.02428
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8369
   Biowin2 (Non-Linear Model)     :   0.8362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2154
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0636
 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):  6.6E-006 Pa (4.95E-008 mm Hg)
  Log Koa (Koawin est  ): 13.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2041 E-12 cm3/molecule-sec
      Half-Life =     2.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.912E+004
      Log Koc:  4.464 

 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 = 4.173 (BCF = 1.488e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.699E+005  hours   (4.041E+004 days)
    Half-Life from Model Lake : 1.058E+007  hours   (4.409E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0669          49.3         1000       
   Water     2.52            900          1000       
   Soil      42.8            1.8e+003     1000       
   Sediment  54.6            8.1e+003     0          
     Persistence Time: 3.53e+003 hr

    Click to predict properties on the Chemicalize site


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