ChemSpider 2D Image | 1-[(1Z)-1-Propen-1-yl]-4-propyltetrasulfane | C6H12S4

1-[(1Z)-1-Propen-1-yl]-4-propyltetrasulfane

  • Molecular FormulaC6H12S4
  • Average mass212.419 Da
  • Monoisotopic mass211.982178 Da
  • ChemSpider ID4934688

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(1Z)-1-Propen-1-yl]-4-propyltetrasulfan [German] [ACD/IUPAC Name]
1-[(1Z)-1-Propen-1-yl]-4-propyltetrasulfane [ACD/IUPAC Name]
1-[(1Z)-1-Propén-1-yl]-4-propyltétrasulfane [French] [ACD/IUPAC Name]
Tetrasulfane, 1-[(1Z)-1-propen-1-yl]-4-propyl- [ACD/Index Name]
115321-82-9 [RN]
Tetrasulfide, (1Z)?-?1-?propenyl propyl (9CI)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 306.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 140.4±20.2 °C
Index of Refraction: 1.616
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1503.46
ACD/KOC (pH 5.5): 6542.75
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1503.46
ACD/KOC (pH 7.4): 6542.75
Polar Surface Area: 101 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 177.1±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00146  (Modified Grain method)
    Subcooled liquid VP: 0.00157 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  30.41
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -0.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6464
   Biowin2 (Non-Linear Model)     :   0.4981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1923
   Biowin6 (MITI Non-Linear Model):   0.0659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5819
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6811
     BioHC Half-Life (days)     :   4.7987

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.209 Pa (0.00157 mm Hg)
  Log Koa (Koawin est  ): 3.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  1.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000517 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  8.93E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 516.8129 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 524.4129 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   14.901 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   14.685 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): 0.000831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 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 = 2.089 (BCF = 122.9)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.0224 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.525  hours
    Half-Life from Model Lake :      138.8  hours   (5.785 days)

 Removal In Wastewater Treatment:
    Total removal:              90.44  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     9.49  percent
    Total to Air:               80.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.265           0.492        1000       
   Water     36.5            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  3.52            8.1e+003     0          
     Persistence Time: 215 hr

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