ChemSpider 2D Image | allyl cis-1-propenyl disulfide | C6H10S2

allyl cis-1-propenyl disulfide

  • Molecular FormulaC6H10S2
  • Average mass146.274 Da
  • Monoisotopic mass146.022385 Da
  • ChemSpider ID4509723
  • Double-bond stereo - Double-bond stereo


More details:






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

(1Z)-1-(Allyldisulfanyl)-1-propen [German] [ACD/IUPAC Name]
(1Z)-1-(Allyldisulfanyl)-1-propene [ACD/IUPAC Name]
(1Z)-1-(Allyldisulfanyl)-1-propène [French] [ACD/IUPAC Name]
allyl cis-1-propenyl disulfide
allyl trans-1-propenyl disulfide
Disulfide, (1Z)-1-propen-1-yl 2-propen-1-yl [ACD/Index Name]
(E)-1-Propenyl 2-propenyl disulfide
3-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene
Disulfide, (Z)-1-propenyl, 2-propenyl

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 173.0±23.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 53.2±24.1 °C
Index of Refraction: 1.545
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.27
ACD/KOC (pH 5.5): 1381.89
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.27
ACD/KOC (pH 7.4): 1381.89
Polar Surface Area: 51 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 144.2±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.28  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  82.99
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.493E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -0.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.033
      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)    :   0.3578
   Biowin6 (MITI Non-Linear Model):   0.2487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4149
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5589
     BioHC Half-Life (days)     :   3.6215

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  34.3 Pa (0.257 mm Hg)
  Log Koa (Koawin est  ): 4.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-008 
       Octanol/air (Koa) model:  2.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.16E-006 
       Mackay model           :  7E-006 
       Octanol/air (Koa) model:  2.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.1212 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 322.7212 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.439 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.863 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.768750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   932.997 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   705.984 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 5.08E-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 = 1.984 (BCF = 96.48)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.335  hours
    Half-Life from Model Lake :        116  hours   (4.832 days)

 Removal In Wastewater Treatment:
    Total removal:              75.18  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     8.39  percent
    Total to Air:               66.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.296           0.774        1000       
   Water     25.9            360          1000       
   Soil      72.6            720          1000       
   Sediment  1.13            3.24e+003    0          
     Persistence Time: 242 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form