ChemSpider 2D Image | (1E)-1-(methylthio)-1-butene | C5H10S

(1E)-1-(methylthio)-1-butene

  • Molecular FormulaC5H10S
  • Average mass102.198 Da
  • Monoisotopic mass102.050323 Da
  • ChemSpider ID4519500

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(Methylsulfanyl)-1-buten [German] [ACD/IUPAC Name]
(1E)-1-(Methylsulfanyl)-1-butene [ACD/IUPAC Name]
(1E)-1-(Méthylsulfanyl)-1-butène [French] [ACD/IUPAC Name]
(1E)-1-(methylthio)-1-butene
1-(METHYLTHIO)-1-BUTENE, (1E)-
17414-27-6 [RN]
1-Butene, 1-(methylthio)-, (1E)- [ACD/Index Name]
1-Butene, 1-(methylthio)-, (E)-
(1-BUTENYL-1)METHYLSULPHIDE
(1E)-1-(methylsulfanyl)but-1-ene
More...

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

C6PL4F56E0 [DBID]
UNII:C6PL4F56E0 [DBID]
UNII-C6PL4F56E0 [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: 128.2±9.0 °C at 760 mmHg
Vapour Pressure: 13.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.1±3.0 kJ/mol
Flash Point: 23.9±15.4 °C
Index of Refraction: 1.473
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.25
ACD/KOC (pH 5.5): 590.78
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.25
ACD/KOC (pH 7.4): 590.78
Polar Surface Area: 25 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 118.7±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  874.8
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2346.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.014E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -0.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8073
   Biowin2 (Non-Linear Model)     :   0.9677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2717  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9694  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4707
   Biowin6 (MITI Non-Linear Model):   0.5252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2382
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4155
     BioHC Half-Life (days)     :   2.6033

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.63E+003 Pa (12.2 mm Hg)
  Log Koa (Koawin est  ): 3.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-009 
       Octanol/air (Koa) model:  3.95E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-008 
       Mackay model           :  1.48E-007 
       Octanol/air (Koa) model:  3.16E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.2621 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.8621 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.130 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.891 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.07E-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 = 1.211 (BCF = 16.26)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.00459 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.161  hours
    Half-Life from Model Lake :      97.43  hours   (4.06 days)

 Removal In Wastewater Treatment:
    Total removal:              65.01  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:               63.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.81            3.92         1000       
   Water     50.6            208          1000       
   Soil      45.3            416          1000       
   Sediment  0.29            1.87e+003    0          
     Persistence Time: 99.3 hr

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