ChemSpider 2D Image | Di-(1E)-1-propen-1-yl disulfide | C6H10S2

Di-(1E)-1-propen-1-yl disulfide

  • Molecular FormulaC6H10S2
  • Average mass146.274 Da
  • Monoisotopic mass146.022385 Da
  • ChemSpider ID4933857

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-[(1E)-1-Propen-1-yldisulfanyl]-1-propen [German] [ACD/IUPAC Name]
(1E)-1-[(1E)-1-Propen-1-yldisulfanyl]-1-propene [ACD/IUPAC Name]
(1E)-1-[(1E)-1-Propén-1-yldisulfanyl]-1-propène [French] [ACD/IUPAC Name]
23838-23-5 [RN]
Di-(1E)-1-propen-1-yl disulfide
Disulfide, di-(1E)-1-propen-1-yl [ACD/Index Name]
53925-82-9 [RN]
Disulfide, di-1-propenyl
trans-bis-(1-Propenyl) disulfide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 186.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 71.3±21.4 °C
Index of Refraction: 1.557
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 198.98
ACD/KOC (pH 5.5): 1538.49
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 198.98
ACD/KOC (pH 7.4): 1538.49
Polar Surface Area: 51 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 142.7±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.192  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  96.86
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.815E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -0.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3026
   Biowin6 (MITI Non-Linear Model):   0.1760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3828
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4022
     BioHC Half-Life (days)     :   2.5249

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  23.7 Pa (0.178 mm Hg)
  Log Koa (Koawin est  ): 3.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  6.59E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.57E-006 
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  5.27E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.0720 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 353.2720 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.780 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.799 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   725.379 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 7.34E-006 (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 = 1.924 (BCF = 83.93)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.0234 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.264  hours
    Half-Life from Model Lake :      115.2  hours   (4.8 days)

 Removal In Wastewater Treatment:
    Total removal:              90.54  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     6.30  percent
    Total to Air:               84.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.579           0.736        1000       
   Water     45.4            360          1000       
   Soil      52.4            720          1000       
   Sediment  1.68            3.24e+003    0          
     Persistence Time: 136 hr

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