ChemSpider 2D Image | 1,1-Diallyl-1lambda~4~-disulfene | C6H10S2

1,1-Diallyl-1λ4-disulfene

  • Molecular FormulaC6H10S2
  • Average mass146.274 Da
  • Monoisotopic mass146.022385 Da
  • ChemSpider ID4934232

More details:






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

1,1-Diallyl-1λ4-disulfen [German] [ACD/IUPAC Name]
1,1-Diallyl-1λ4-disulfene [ACD/IUPAC Name]
1,1-Diallyl-1λ4-disulfène [French] [ACD/IUPAC Name]
1-Propene, 3,3'-sulfinothioylbis- [ACD/Index Name]
Diallyl thiosulfinate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 222.1±43.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 88.1±28.2 °C
Index of Refraction: 1.587
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.37
ACD/KOC (pH 5.5): 246.03
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.37
ACD/KOC (pH 7.4): 246.03
Polar Surface Area: 51 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 135.1±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  209.6
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  450.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.905E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 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)    :   0.4130
   Biowin6 (MITI Non-Linear Model):   0.3392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4469
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  924 Pa (6.93 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-009 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-007 
       Mackay model           :  2.6E-007 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1704 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.911 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 1.89E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  445
      Log Koc:  2.648 

 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 = 1.622 (BCF = 41.85)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.00691 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.337  hours
    Half-Life from Model Lake :        116  hours   (4.833 days)

 Removal In Wastewater Treatment:
    Total removal:              73.80  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     3.48  percent
    Total to Air:               70.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            2.87         1000       
   Water     39.6            360          1000       
   Soil      57.9            720          1000       
   Sediment  0.687           3.24e+003    0          
     Persistence Time: 159 hr




                    

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