ChemSpider 2D Image | 1-Methyl-4-[(1Z)-1-propen-1-yl]tetrasulfane | C4H8S4

1-Methyl-4-[(1Z)-1-propen-1-yl]tetrasulfane

  • Molecular FormulaC4H8S4
  • Average mass184.366 Da
  • Monoisotopic mass183.950882 Da
  • ChemSpider ID4934219

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Methyl-4-[(1Z)-1-propen-1-yl]tetrasulfan [German] [ACD/IUPAC Name]
1-Methyl-4-[(1Z)-1-propen-1-yl]tetrasulfane [ACD/IUPAC Name]
1-Méthyl-4-[(1Z)-1-propén-1-yl]tétrasulfane [French] [ACD/IUPAC Name]
Tetrasulfane, 1-methyl-4-[(1Z)-1-propen-1-yl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 275.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 126.0±19.7 °C
Index of Refraction: 1.651
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 441.72
ACD/KOC (pH 5.5): 2722.71
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 441.72
ACD/KOC (pH 7.4): 2722.71
Polar Surface Area: 101 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 144.1±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00765  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  291.5
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  662.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.366E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -0.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6598
   Biowin2 (Non-Linear Model)     :   0.5965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7918  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1769
   Biowin6 (MITI Non-Linear Model):   0.0630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5299
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5483
     BioHC Half-Life (days)     :   3.5345

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.05 Pa (0.00791 mm Hg)
  Log Koa (Koawin est  ): 2.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E-006 
       Octanol/air (Koa) model:  2.07E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000103 
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  1.65E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 507.5968 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 515.1968 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   15.172 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   14.948 Min (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): 0.000165 (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 = 1.333 (BCF = 21.54)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.0127 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.448  hours
    Half-Life from Model Lake :      129.6  hours   (5.402 days)

 Removal In Wastewater Treatment:
    Total removal:              83.39  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.63  percent
    Total to Air:               81.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.623           0.5          1000       
   Water     68.4            360          1000       
   Soil      30.4            720          1000       
   Sediment  0.6             3.24e+003    0          
     Persistence Time: 91 hr

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