ChemSpider 2D Image | 1-(Ethynylsulfanyl)butane | C6H10S

1-(Ethynylsulfanyl)butane

  • Molecular FormulaC6H10S
  • Average mass114.209 Da
  • Monoisotopic mass114.050323 Da
  • ChemSpider ID9301343

More details:






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

1-(Ethinylsulfanyl)butan [German] [ACD/IUPAC Name]
1-(Ethynylsulfanyl)butane [ACD/IUPAC Name]
1-(Éthynylsulfanyl)butane [French] [ACD/IUPAC Name]
Butane, 1-(ethynylthio)- [ACD/Index Name]
1-ethynylsulfanylbutane
41863-13-2 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 150.3±23.0 °C at 760 mmHg
Vapour Pressure: 4.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 38.2±19.7 °C
Index of Refraction: 1.481
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.03
ACD/KOC (pH 5.5): 597.07
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 53.03
ACD/KOC (pH 7.4): 597.07
Polar Surface Area: 25 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 125.3±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1655
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  512.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.086E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -0.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8016
   Biowin2 (Non-Linear Model)     :   0.9620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2451  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9520  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5210
   Biowin6 (MITI Non-Linear Model):   0.6310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6585
     BioHC Half-Life (days)     :   4.5549

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  549 Pa (4.12 mm Hg)
  Log Koa (Koawin est  ): 3.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-009 
       Octanol/air (Koa) model:  3.03E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-007 
       Mackay model           :  4.37E-007 
       Octanol/air (Koa) model:  2.43E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3899 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.295 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): 3.17E-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 = 0.926 (BCF = 8.437)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.00255 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.336  hours
    Half-Life from Model Lake :      104.2  hours   (4.341 days)

 Removal In Wastewater Treatment:
    Total removal:              51.35  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.40  percent
    Total to Air:               49.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.75            12.6         1000       
   Water     54.2            360          1000       
   Soil      35.9            720          1000       
   Sediment  0.217           3.24e+003    0          
     Persistence Time: 121 hr




                    

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