ChemSpider 2D Image | Benzoyl Disulfide | C14H10O2S2

Benzoyl Disulfide

  • Molecular FormulaC14H10O2S2
  • Average mass274.358 Da
  • Monoisotopic mass274.012207 Da
  • ChemSpider ID12049

More details:

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

211-413-2 [EINECS]
644-32-6 [RN]
Benzoyl Disulfide
Dibenzoyl disulfide
Diphenyldithioperoxyanhydrid [German] [ACD/IUPAC Name]
Diphenyldithioperoxyanhydride [ACD/IUPAC Name]
Diphényldithioperoxyanhydride [French] [ACD/IUPAC Name]
Disulfide, dibenzoyl (9CI)
"DISULFIDE, DIBENZOYL"
(BENZOYLDISULFANYL)(PHENYL)METHANONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00020686 [DBID]
XO5F8186C4 [DBID]
AI3-03083 [DBID]
AIDS032847 [DBID]
AIDS-032847 [DBID]
BRN 1114144 [DBID]
NSC 209 [DBID]
NSC 677460 [DBID]
NSC209 [DBID]
NSC677460 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 435.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 192.2±14.1 °C
    Index of Refraction: 1.664
    Molar Refractivity: 77.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 685.59
    ACD/KOC (pH 5.5): 3729.53
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 685.59
    ACD/KOC (pH 7.4): 3729.53
    Polar Surface Area: 85 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 208.3±3.0 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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-007  (Modified Grain method)
    MP  (exp database):  134.5 deg C
    Subcooled liquid VP: 6.04E-006 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):  14.35
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -4.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8731
   Biowin2 (Non-Linear Model)     :   0.9377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0219
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  0.000805 Pa (6.04E-006 mm Hg)
  Log Koa (Koawin est  ): 8.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00373 
       Octanol/air (Koa) model:  8.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  0.00648 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.5549 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  771
      Log Koc:  2.887 

 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 = 2.077 (BCF = 119.4)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3234  hours   (134.8 days)
    Half-Life from Model Lake : 3.542E+004  hours   (1476 days)

 Removal In Wastewater Treatment:
    Total removal:              15.80  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.0489          1.12         1000       
   Water     17.8            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.67            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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