ChemSpider 2D Image | Propenyl propyl disulfide | C6H12S2

Propenyl propyl disulfide

  • Molecular FormulaC6H12S2
  • Average mass148.290 Da
  • Monoisotopic mass148.038040 Da
  • ChemSpider ID4478731

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(Propyldisulfanyl)-1-propen [German] [ACD/IUPAC Name]
(1E)-1-(Propyldisulfanyl)-1-propene [ACD/IUPAC Name]
(1E)-1-(Propyldisulfanyl)-1-propène [French] [ACD/IUPAC Name]
(1E)-propenyl propyl disulfide
23838-21-3 [RN]
5905-46-4 [RN]
Disulfide, (1E)-1-propen-1-yl propyl [ACD/Index Name]
Propenyl propyl disulfide
PROPENYL PROPYL DISULFIDE, (1E)-
(1E)-1-(PROPYLDISULFANYL)PROP-1-ENE
More...

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

5O37LS610N [DBID]
FEMA No. 3227 [DBID]
UNII:5O37LS610N [DBID]
UNII-5O37LS610N [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 185.9±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: 64.9±21.4 °C
Index of Refraction: 1.528
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 214.08
ACD/KOC (pH 5.5): 1621.19
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.08
ACD/KOC (pH 7.4): 1621.19
Polar Surface Area: 51 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 149.1±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):  206.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.26  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  62.2
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.156E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -0.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6770
   Biowin2 (Non-Linear Model)     :   0.7116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8715  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3830
   Biowin6 (MITI Non-Linear Model):   0.3100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5819
 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):  31.9 Pa (0.239 mm Hg)
  Log Koa (Koawin est  ): 4.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-008 
       Octanol/air (Koa) model:  2.66E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-006 
       Mackay model           :  7.53E-006 
       Octanol/air (Koa) model:  2.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.8129 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 299.4129 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.391 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.721 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): 5.47E-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 = 2.089 (BCF = 122.9)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.0094 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.318  hours
    Half-Life from Model Lake :      116.5  hours   (4.854 days)

 Removal In Wastewater Treatment:
    Total removal:              80.42  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    10.34  percent
    Total to Air:               70.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.329           0.864        1000       
   Water     25.7            360          1000       
   Soil      72.5            720          1000       
   Sediment  1.46            3.24e+003    0          
     Persistence Time: 242 hr

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