ChemSpider 2D Image | O,S-Bis(4-methylphenyl) carbonodithioate | C15H14OS2

O,S-Bis(4-methylphenyl) carbonodithioate

  • Molecular FormulaC15H14OS2
  • Average mass274.401 Da
  • Monoisotopic mass274.048615 Da
  • ChemSpider ID713562

More details:

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

Carbonodithioate de O,S-bis(4-méthylphényle) [French] [ACD/IUPAC Name]
Carbonodithioic acid, O,S-bis(4-methylphenyl) ester [ACD/Index Name]
O,S-Bis(4-methylphenyl) carbonodithioate [ACD/IUPAC Name]
O,S-Bis(4-methylphenyl)carbonodithioat [German] [ACD/IUPAC Name]
887572-12-5 [RN]
AC1LG7TD
AGN-PC-0JWHOH
IBLDRRVFDMIESZ-UHFFFAOYSA-N
MFCD04971215 [MDL number]
MolPort-003-800-376
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-131/42300829 [DBID]
ZINC00330215 [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: 397.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 194.2±25.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 82.2±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.96
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3762.07
    ACD/KOC (pH 5.5): 12614.92
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3762.07
    ACD/KOC (pH 7.4): 12614.92
    Polar Surface Area: 67 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 56.1±5.0 dyne/cm
    Molar Volume: 224.1±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  2.451
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.082728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.665E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -4.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7263
   Biowin2 (Non-Linear Model)     :   0.5662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4431  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0445
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 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):  0.00193 Pa (1.45E-005 mm Hg)
  Log Koa (Koawin est  ): 9.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.000366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0531 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.0285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0428 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2947
      Log Koc:  3.469 

 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 = 2.769 (BCF = 587.4)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1832  hours   (76.32 days)
    Half-Life from Model Lake : 2.012E+004  hours   (838.3 days)

 Removal In Wastewater Treatment:
    Total removal:              56.56  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.02  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.209           6.11         1000       
   Water     14.8            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  11.4            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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