ChemSpider 2D Image | 3,3'-Disulfanediyldiphenol | C12H10O2S2

3,3'-Disulfanediyldiphenol

  • Molecular FormulaC12H10O2S2
  • Average mass250.337 Da
  • Monoisotopic mass250.012222 Da
  • ChemSpider ID2017834

More details:

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

21101-56-4 [RN]
3,3'-Dihydroxy diphenyl disulfide
3,3'-DIHYDROXYDIPHENYL DISULFIDE
3,3'-Disulfandiyldiphenol [German] [ACD/IUPAC Name]
3,3'-Disulfanediyldiphenol [ACD/IUPAC Name]
3,3'-Disulfanediyldiphénol [French] [ACD/IUPAC Name]
Bis(3-hydroxyphenyl) Disulfide
MFCD03094663 [MDL number]
Phenol, 3,3'-dithiobis- [ACD/Index Name]
[21101-56-4] [RN]
More...

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

549312_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 437.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 212.2±23.3 °C
Index of Refraction: 1.752
Molar Refractivity: 70.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.20
ACD/KOC (pH 5.5): 1166.60
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.19
ACD/KOC (pH 7.4): 1131.96
Polar Surface Area: 91 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 77.6±5.0 dyne/cm
Molar Volume: 172.8±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-008  (Modified Grain method)
    Subcooled liquid VP: 2.82E-007 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):  124.3
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  200.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.206E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -10.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8600
   Biowin2 (Non-Linear Model)     :   0.7809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7587  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1616
   Biowin6 (MITI Non-Linear Model):   0.0593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2341
 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):  3.76E-005 Pa (2.82E-007 mm Hg)
  Log Koa (Koawin est  ): 14.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0798 
       Octanol/air (Koa) model:  25.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 425.2800 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.108 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.463E+004
      Log Koc:  4.737 

 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 = 1.877 (BCF = 75.28)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.764E+009  hours   (7.352E+007 days)
    Half-Life from Model Lake : 1.925E+010  hours   (8.02E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       4.17e-005       0.604        1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.535           3.24e+003    0          
     Persistence Time: 782 hr

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