ChemSpider 2D Image | (E,E)-di-1-propenyl sulfide | C6H10S

(E,E)-di-1-propenyl sulfide

  • Molecular FormulaC6H10S
  • Average mass114.209 Da
  • Monoisotopic mass114.050323 Da
  • ChemSpider ID4521275

  • 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-ylsulfanyl]-1-propen [German] [ACD/IUPAC Name]
(1E)-1-[(1E)-1-Propen-1-ylsulfanyl]-1-propene [ACD/IUPAC Name]
(1E)-1-[(1E)-1-Propén-1-ylsulfanyl]-1-propène [French] [ACD/IUPAC Name]
(1E)-1-[(1E)-Prop-1-en-1-ylsulfanyl]prop-1-ene
(E,E)-di-1-propenyl sulfide
1719819 [Beilstein]
1-Propene, 1,1'-thiobis-, (1E,1'E)- [ACD/Index Name]
2U1S1U2 &&(E,E)-Form [WLN]
65819-74-1 [RN]
Di-(1E)-prop-1-en-1-yl sulfide
More...

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

0F056KUC1H [DBID]
UNII:0F056KUC1H [DBID]
UNII-0F056KUC1H [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 144.3±9.0 °C at 760 mmHg
Vapour Pressure: 6.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.6±3.0 kJ/mol
Flash Point: 33.0±15.4 °C
Index of Refraction: 1.501
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.57
ACD/KOC (pH 5.5): 1156.59
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.57
ACD/KOC (pH 7.4): 1156.59
Polar Surface Area: 25 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 128.8±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  464.4
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1684.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -0.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6932
   Biowin2 (Non-Linear Model)     :   0.8001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9468  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3980
   Biowin6 (MITI Non-Linear Model):   0.3501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3828
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3358
     BioHC Half-Life (days)     :   2.1669

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  417 Pa (3.13 mm Hg)
  Log Koa (Koawin est  ): 2.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E-009 
       Octanol/air (Koa) model:  2.28E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-007 
       Mackay model           :  5.75E-007 
       Octanol/air (Koa) model:  1.82E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7720 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 129.9720 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.118 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.988 Hrs (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 =    12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.17E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.424 (BCF = 26.53)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.0152 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.132  hours
    Half-Life from Model Lake :        102  hours   (4.248 days)

 Removal In Wastewater Treatment:
    Total removal:              85.73  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:               83.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.39            2.05         1000       
   Water     65.5            360          1000       
   Soil      31.4            720          1000       
   Sediment  0.708           3.24e+003    0          
     Persistence Time: 94.8 hr

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