ChemSpider 2D Image | 4-Methylthio-3-buten-1-yne | C5H6S

4-Methylthio-3-buten-1-yne

  • Molecular FormulaC5H6S
  • Average mass98.166 Da
  • Monoisotopic mass98.019020 Da
  • ChemSpider ID558354

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(Methylsulfanyl)-1-buten-3-in [German] [ACD/IUPAC Name]
(1E)-1-(Methylsulfanyl)-1-buten-3-yne [ACD/IUPAC Name]
(1E)-1-(Méthylsulfanyl)-1-butén-3-yne [French] [ACD/IUPAC Name]
(1E)-1-(Methylsulfanyl)but-1-en-3-yne
(1E)-1-(methylthio)but-1-en-3-yne
(1E)-But-1-en-3-yn-1-yl methyl sulfide
1-Buten-3-yne, 1-(methylthio)-, (1E)- [ACD/Index Name]
4-Methylthio-3-buten-1-yne
But-1-en-3-ynyl methyl sulfide
3448-56-4 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 116.0±23.0 °C at 760 mmHg
Vapour Pressure: 22.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.0±3.0 kJ/mol
Flash Point: 17.3±19.3 °C
Index of Refraction: 1.519
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.00
ACD/KOC (pH 5.5): 338.46
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.00
ACD/KOC (pH 7.4): 338.46
Polar Surface Area: 25 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 102.4±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4099
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4419.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.886E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -1.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4329
   Biowin6 (MITI Non-Linear Model):   0.4423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6095
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4460
     BioHC Half-Life (days)     :   2.7926

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.13E+003 Pa (8.47 mm Hg)
  Log Koa (Koawin est  ): 3.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E-009 
       Octanol/air (Koa) model:  4.47E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.6E-008 
       Mackay model           :  2.13E-007 
       Octanol/air (Koa) model:  3.57E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0308 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  91.9108 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.565 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.396 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.090500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.178000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.663 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.438 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 0.617 (BCF = 4.139)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.00069 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.852  hours
    Half-Life from Model Lake :      103.3  hours   (4.303 days)

 Removal In Wastewater Treatment:
    Total removal:              24.43  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.59  percent
    Total to Air:               22.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.08            3.1          1000       
   Water     50.6            360          1000       
   Soil      47.2            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 147 hr

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