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Search term: MF = 'C_{14}H_{14}O_{2}S_{2}'
ChemSpider 2D Image | MFCD00159075 | C14H14O2S2

MFCD00159075

  • Molecular FormulaC14H14O2S2
  • Average mass278.390 Da
  • Monoisotopic mass278.043518 Da
  • ChemSpider ID342043

More details:

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

1,2-Bis(4-methylphenyl)disulfan-1,2-dioxid [German] [ACD/IUPAC Name]
1,2-Bis(4-methylphenyl)disulfane 1,2-dioxide [ACD/IUPAC Name]
1,2-Dioxyde de 1,2-bis(4-méthylphényl)disulfane [French] [ACD/IUPAC Name]
14370-67-3 [RN]
Disulfane, 1,2-bis(4-methylphenyl)-, 1,2-dioxide [ACD/Index Name]
MFCD00159075
P-Tolyl disulfoxide
1-methyl-4-[(4-methylbenzenesulfinyl)sulfinyl]benzene
1-methyl-4-{[(4-methylbenzene)sulfinyl]sulfinyl}benzene
Aromatic disulfoxide analog
More...

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

AIDS032884 [DBID]
AIDS-032884 [DBID]
NSC677464 [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: 477.8±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 242.7±29.6 °C
Index of Refraction: 1.699
Molar Refractivity: 78.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.74
ACD/KOC (pH 5.5): 261.51
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.74
ACD/KOC (pH 7.4): 261.51
Polar Surface Area: 73 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 76.0±5.0 dyne/cm
Molar Volume: 203.2±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-008  (Modified Grain method)
    Subcooled liquid VP: 7.81E-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):  4733
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.474e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.136E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7244
   Biowin2 (Non-Linear Model)     :   0.5523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0326
   Biowin6 (MITI Non-Linear Model):   0.0192
 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):  0.000104 Pa (7.81E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0288 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.51 
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4486 E-12 cm3/molecule-sec
      Half-Life =     4.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.604 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2416
      Log Koc:  3.383 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.573E+008  hours   (1.906E+007 days)
    Half-Life from Model Lake : 4.989E+009  hours   (2.079E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.69e-005       105          1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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