ChemSpider 2D Image | JO1526250 | C14H14S2

JO1526250

  • Molecular FormulaC14H14S2
  • Average mass246.391 Da
  • Monoisotopic mass246.053696 Da
  • ChemSpider ID59418

More details:






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

1,1'-Disulfandiylbis(4-methylbenzol) [German] [ACD/IUPAC Name]
1,1'-Disulfanediylbis(4-methylbenzene) [ACD/IUPAC Name]
1,1'-Disulfanediylbis(4-méthylbenzène) [French] [ACD/IUPAC Name]
103-19-5 [RN]
203-087-5 [EINECS]
Bis(4-methylphenyl) disulfide
Disulfide, bis(4-methylphenyl) [ACD/Index Name]
JO1526250
MFCD00008547 [MDL number]
para-Tolyl disulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-01804 [DBID]
AI3-16363 [DBID]
AIDS018987 [DBID]
AIDS-018987 [DBID]
AIDS032805 [DBID]
AIDS-032805 [DBID]
NSC 147284 [DBID]
NSC 677466 [DBID]
NSC 994 [DBID]
NSC13068 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 349.5±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 192.6±26.4 °C
Index of Refraction: 1.650
Molar Refractivity: 76.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3578.40
ACD/KOC (pH 5.5): 12170.94
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3578.40
ACD/KOC (pH 7.4): 12170.94
Polar Surface Area: 51 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 210.5±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-005  (Modified Grain method)
    MP  (exp database):  47.5 deg C
    Subcooled liquid VP: 7.48E-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):  0.6042
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.500E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -2.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7396
   Biowin2 (Non-Linear Model)     :   0.6602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5050  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1278
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8644
     BioHC Half-Life (days)     :   7.3173

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00997 Pa (7.48E-005 mm Hg)
  Log Koa (Koawin est  ): 8.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000301 
       Octanol/air (Koa) model:  2.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.00204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.0918 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0171 (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 = 3.459 (BCF = 2877)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.18  hours
    Half-Life from Model Lake :        319  hours   (13.29 days)

 Removal In Wastewater Treatment:
    Total removal:              86.95  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.97  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0336          1            1000       
   Water     7.48            900          1000       
   Soil      53.1            1.8e+003     1000       
   Sediment  39.3            8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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