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ChemSpider 2D Image | 1-(Ethylsulfanyl)-1-butyne | C6H10S

1-(Ethylsulfanyl)-1-butyne

  • Molecular FormulaC6H10S
  • Average mass114.209 Da
  • Monoisotopic mass114.050323 Da
  • ChemSpider ID312283

More details:

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

1-(Ethylsulfanyl)-1-butin [German] [ACD/IUPAC Name]
1-(Ethylsulfanyl)-1-butyne [ACD/IUPAC Name]
1-(Éthylsulfanyl)-1-butyne [French] [ACD/IUPAC Name]
1-Butyne, 1-(ethylthio)- [ACD/Index Name]
1-(ETHYLSULFANYL)BUT-1-YNE
24298-52-0 [RN]

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

NSC522893 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 155.1±23.0 °C at 760 mmHg
Vapour Pressure: 4.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 41.8±19.7 °C
Index of Refraction: 1.486
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.06
ACD/KOC (pH 5.5): 675.86
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.06
ACD/KOC (pH 7.4): 675.86
Polar Surface Area: 25 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 124.8±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1482
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  841.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.113E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -1.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6932
   Biowin2 (Non-Linear Model)     :   0.8001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9468  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4720
   Biowin6 (MITI Non-Linear Model):   0.5316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4952
     BioHC Half-Life (days)     :   3.1275

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  373 Pa (2.8 mm Hg)
  Log Koa (Koawin est  ): 3.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-009 
       Octanol/air (Koa) model:  6.89E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.9E-007 
       Mackay model           :  6.43E-007 
       Octanol/air (Koa) model:  5.51E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2538 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.445 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): 4.67E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 0.969 (BCF = 9.32)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00129 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.576  hours
    Half-Life from Model Lake :      106.8  hours   (4.45 days)

 Removal In Wastewater Treatment:
    Total removal:              36.10  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:               34.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.16            6.89         1000       
   Water     43.9            360          1000       
   Soil      51.8            720          1000       
   Sediment  0.189           3.24e+003    0          
     Persistence Time: 157 hr

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