ChemSpider 2D Image | Diphenylsulfid | C12H10S

Diphenylsulfid

  • Molecular FormulaC12H10S
  • Average mass186.273 Da
  • Monoisotopic mass186.050323 Da
  • ChemSpider ID8436

More details:



Featured data source



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

1,1'-Sulfandiyldibenzol [German] [ACD/IUPAC Name]
1,1'-Sulfanediyldibenzene [ACD/IUPAC Name]
1,1'-Sulfanediyldibenzène [French] [ACD/IUPAC Name]
1,1'-Sulfanediyldibenzol
1,1'-thiodibenzene
139-66-2 [RN]
205-371-4 [EINECS]
Benzene, 1,1'-thiobis- [ACD/Index Name]
Diphenyl sulfide
Diphenylsulfid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B5P3Y93MNR [DBID]
36720_RIEDEL [DBID]
43320_FLUKA [DBID]
AI3-10564 [DBID]
NSC 4568 [DBID]
NSC4568 [DBID]
P35316_ALDRICH [DBID]
UNII:B5P3Y93MNR [DBID]
UNII-B5P3Y93MNR [DBID]
ZINC01679972 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1618 (estimated with error: 46) NIST Spectra mainlib_229014, replib_29205, replib_150861
    • Retention Index (Normal Alkane):

      1569 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 139662; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1565 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 139662; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Contemporary State of Informational Maintenance for Gas Chromatographic Identification of Chlorinated Polycyclic Aromatic Compounds, Zh. Ecol. Khim., 3(2), 1994, 111-119, In original 39-48.) NIST Spectra nist ri
    • Retention Index (Linear):

      1552 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 3 min; CAS no: 139662; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 1147, 2007, 85-94.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 296.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 128.4±15.4 °C
Index of Refraction: 1.642
Molar Refractivity: 59.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 877.81
ACD/KOC (pH 5.5): 4451.31
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 877.81
ACD/KOC (pH 7.4): 4451.31
Polar Surface Area: 25 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 164.6±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) =  4.29
    Log Kow (Exper. database match) =  4.45
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00241  (Modified Grain method)
    MP  (exp database):  -25.9 deg C
    BP  (exp database):  296 deg C
    VP  (exp database):  7.54E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.124
       log Kow used: 4.45 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.271E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (exp database)
  Log Kaw used:  -2.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9150
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8316  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2402
   Biowin6 (MITI Non-Linear Model):   0.1611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8081
     BioHC Half-Life (days)     :   6.4282

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.01 Pa (0.00754 mm Hg)
  Log Koa (Koawin est  ): 7.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-006 
       Octanol/air (Koa) model:  5.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000108 
       Mackay model           :  0.000239 
       Octanol/air (Koa) model:  0.000431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1414 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.726 (BCF = 532.7)
       log Kow used: 4.45 (expkow database)

 Volatilization from Water:
    Henry LC:  3.14E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.84  hours   (1.118 days)
    Half-Life from Model Lake :      407.2  hours   (16.97 days)

 Removal In Wastewater Treatment:
    Total removal:              53.87  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.62  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.946           10.2         1000       
   Water     20.9            360          1000       
   Soil      70.9            720          1000       
   Sediment  7.17            3.24e+003    0          
     Persistence Time: 488 hr




                    

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