Dibenzyldithioperoxyanhydride C16H14O2S2 structure

Flashcard maker : Lily Taylor

Molecular Formula C16H14O2S2
Average mass 302.411 Da
Density 1.3┬▒0.1 g/cm3
Boiling Point 481.1┬▒48.0 °C at 760 mmHg
Flash Point 210.1┬▒19.6 °C
Molar Refractivity 85.6┬▒0.3 cm3
Polarizability 33.9┬▒0.5 10-24cm3
Surface Tension 54.5┬▒3.0 dyne/cm
Molar Volume 238.1┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      59 ┬░C Jean-Claude Bradley Open Melting Point Dataset 6565
      58-60 ┬░C Alfa Aesar L19792
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L19792
      IRRITANT Matrix Scientific 098943

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3┬▒0.1 g/cm3
Boiling Point: 481.1┬▒48.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6┬▒3.0 kJ/mol
Flash Point: 210.1┬▒19.6 °C
Index of Refraction: 1.638
Molar Refractivity: 85.6┬▒0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1029.12
ACD/KOC (pH 5.5): 4987.97
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1029.12
ACD/KOC (pH 7.4): 4987.97
Polar Surface Area: 85 Å2
Polarizability: 33.9┬▒0.5 10-24cm3
Surface Tension: 54.5┬▒3.0 dyne/cm
Molar Volume: 238.1┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 428.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): 157.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.24E-008 (Modified Grain method)
 Subcooled liquid VP: 1.63E-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): 27.36
 log Kow used: 3.09 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.99E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.053E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.09 (KowWin est)
 Log Kaw used: -5.690 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.780
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9691
 Biowin2 (Non-Linear Model) : 0.9697
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4252 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2842 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2167
 Biowin6 (MITI Non-Linear Model): 0.0052
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0746
 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): 0.000217 Pa (1.63E-006 mm Hg)
 Log Koa (Koawin est ): 8.780
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0138 
 Octanol/air (Koa) model: 0.000148 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.333 
 Mackay model : 0.525 
 Octanol/air (Koa) model: 0.0117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 236.0911 E-12 cm3/molecule-sec
 Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.544 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.429 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2517
 Log Koc: 3.401 

 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 = 1.678 (BCF = 47.69)
 log Kow used: 3.09 (estimated)

 Volatilization from Water:
 Henry LC: 4.99E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.041E+004 hours (850.2 days)
 Half-Life from Model Lake : 2.228E+005 hours (9281 days)

 Removal In Wastewater Treatment:
 Total removal: 6.53 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.40 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 0.0453 1.09 1000 
 Water 18.6 900 1000 
 Soil 80.8 1.8e+003 1000 
 Sediment 0.519 8.1e+003 0 
 Persistence Time: 1.07e+003 hr


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