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ChemSpider 2D Image | (E)-1-Ethoxy-2-(ethylthio)ethene | C6H12OS

(E)-1-Ethoxy-2-(ethylthio)ethene

  • Molecular FormulaC6H12OS
  • Average mass132.224 Da
  • Monoisotopic mass132.060883 Da
  • ChemSpider ID4575994

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-Ethoxy-2-(ethylsulfanyl)ethen [German] [ACD/IUPAC Name]
(E)-1-Ethoxy-2-(ethylsulfanyl)ethene [ACD/IUPAC Name]
(E)-1-Éthoxy-2-(éthylsulfanyl)éthène [French] [ACD/IUPAC Name]
(E)-1-Ethoxy-2-(ethylthio)ethene
Ethene, 1-ethoxy-2-(ethylthio)-, (E)- [ACD/Index Name]
(E) 1-Ethoxy-2-(ethylthio)ethene
1-ethoxy-2-ethylthioethene
53715-47-2 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 178.5±23.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 61.7±22.6 °C
Index of Refraction: 1.472
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.88
ACD/KOC (pH 5.5): 240.46
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.88
ACD/KOC (pH 7.4): 240.46
Polar Surface Area: 35 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 141.5±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3083
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16590 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.198E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -1.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3372
   Biowin2 (Non-Linear Model)     :   0.0913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8983  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4323
   Biowin6 (MITI Non-Linear Model):   0.3909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3246
 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):  197 Pa (1.48 mm Hg)
  Log Koa (Koawin est  ): 3.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-008 
       Octanol/air (Koa) model:  8.73E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.49E-007 
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  6.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.6459 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  98.5259 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.448 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.303 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.437500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.619 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.310 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 8.83E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.57
      Log Koc:  1.440 

 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 = 0.622 (BCF = 4.184)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.000361 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.038  hours
    Half-Life from Model Lake :      129.6  hours   (5.398 days)

 Removal In Wastewater Treatment:
    Total removal:              15.91  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:               14.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            2.77         1000       
   Water     43.1            360          1000       
   Soil      55.5            720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 192 hr

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