ChemSpider 2D Image | MFCD00091632 | C6H10S2

MFCD00091632

  • Molecular FormulaC6H10S2
  • Average mass146.274 Da
  • Monoisotopic mass146.022385 Da
  • ChemSpider ID3437225

More details:






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

1,2-bis(ethylthio)acetylene|1,2-BIS(ETHYLTHIO)ETHYNE
54045-21-5 [RN]
Bis(ethylsulfanyl)acetylen [German] [ACD/IUPAC Name]
Bis(ethylsulfanyl)acetylene [ACD/IUPAC Name]
Bis(éthylsulfanyl)acétylène [French] [ACD/IUPAC Name]
Ethyne, 1,2-bis(ethylthio)- [ACD/Index Name]
MFCD00091632
1,2-bis(ethylthio)acetylene
1,2-BIS(ETHYLTHIO)ETHYNE
bis(ethylsulfanyl)ethyne

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

446017_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 212.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 79.8±19.7 °C
Index of Refraction: 1.544
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.12
ACD/KOC (pH 5.5): 1334.50
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.12
ACD/KOC (pH 7.4): 1334.50
Polar Surface Area: 51 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 138.8±3.0 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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.152  (Modified Grain method)
    Subcooled liquid VP: 0.16 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):  2456
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  857.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.191E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -2.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3767
   Biowin6 (MITI Non-Linear Model):   0.3102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5616
     BioHC Half-Life (days)     :   3.6442

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  21.3 Pa (0.16 mm Hg)
  Log Koa (Koawin est  ): 4.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-007 
       Octanol/air (Koa) model:  3.95E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-006 
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  3.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3050 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.833 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 0.658 (BCF = 4.55)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.336  hours
    Half-Life from Model Lake :      203.3  hours   (8.469 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                4.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.22            5.66         1000       
   Water     35.5            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 307 hr




                    

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