ChemSpider 2D Image | Ethene, 1,2-bis(phenylthio)- | C14H12S2

Ethene, 1,2-bis(phenylthio)-

  • Molecular FormulaC14H12S2
  • Average mass244.375 Da
  • Monoisotopic mass244.038040 Da
  • ChemSpider ID4522538

  • Double-bond stereo - Double-bond stereo

More details:

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

([(E)-2-(Phenylsulfanyl)ethenyl]sulfanyl)benzene
1,1'-[(E)-1,2-Ethendiyldisulfandiyl]dibenzol [German] [ACD/IUPAC Name]
1,1'-[(E)-1,2-Ethenediyldisulfanediyl]dibenzene [ACD/IUPAC Name]
1,1'-[(E)-1,2-Éthènediyldisulfanediyl]dibenzène [French] [ACD/IUPAC Name]
Benzene, 1,1'-[(E)-1,2-ethenediylbis(thio)]bis- [ACD/Index Name]
Ethene, 1,2-bis(phenylthio)-
[23528-44-1] [RN]
{[(E)-2-(PHENYLSULFANYL)ETHENYL]SULFANYL}BENZENE
1,2-Bis(phenylthio)ethene
1,2-Bis(phenylthio)ethylene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 362.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 174.4±23.8 °C
Index of Refraction: 1.672
Molar Refractivity: 76.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 790.15
ACD/KOC (pH 5.5): 4128.38
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 790.15
ACD/KOC (pH 7.4): 4128.38
Polar Surface Area: 51 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 204.7±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-005  (Modified Grain method)
    Subcooled liquid VP: 6.14E-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):  2.818
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.472E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -3.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8874
   Biowin2 (Non-Linear Model)     :   0.9584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0797
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1711
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8612
     BioHC Half-Life (days)     :   7.2647

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00819 Pa (6.14E-005 mm Hg)
  Log Koa (Koawin est  ): 8.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000366 
       Octanol/air (Koa) model:  8.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0131 
       Mackay model           :  0.0285 
       Octanol/air (Koa) model:  0.00646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.5414 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  89.1414 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.574 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.440 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.085E+004
      Log Koc:  4.850 

 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 = 2.866 (BCF = 734.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      292.1  hours   (12.17 days)
    Half-Life from Model Lake :       3318  hours   (138.3 days)

 Removal In Wastewater Treatment:
    Total removal:              62.69  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.06  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           3.12         1000       
   Water     14.4            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  14.5            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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