ChemSpider 2D Image | 6-ethylthio-3-hepten-2-one | C9H16OS

6-ethylthio-3-hepten-2-one

  • Molecular FormulaC9H16OS
  • Average mass172.288 Da
  • Monoisotopic mass172.092178 Da
  • ChemSpider ID14808124
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-6-(Ethylsulfanyl)-3-hepten-2-on [German] [ACD/IUPAC Name]
(3E)-6-(Ethylsulfanyl)-3-hepten-2-one [ACD/IUPAC Name]
(3E)-6-(Éthylsulfanyl)-3-heptén-2-one [French] [ACD/IUPAC Name]
3-Hepten-2-one, 6-(ethylthio)-, (3E)- [ACD/Index Name]
6-ethylthio-3-hepten-2-one
81008-52-8 [RN]
(3E)-6-(ETHYLSULFANYL)HEPT-3-EN-2-ONE
6-(ETHYLSULFANYL)HEPT-3-EN-2-ONE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 256.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 110.4±11.1 °C
Index of Refraction: 1.480
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.52
ACD/KOC (pH 5.5): 679.43
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.52
ACD/KOC (pH 7.4): 679.43
Polar Surface Area: 42 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 182.2±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0614  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  642.2
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.167E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -4.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6724
   Biowin2 (Non-Linear Model)     :   0.5273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7960  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3791
   Biowin6 (MITI Non-Linear Model):   0.3230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0554
 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):  7.77 Pa (0.0583 mm Hg)
  Log Koa (Koawin est  ): 6.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86E-007 
       Octanol/air (Koa) model:  1.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.39E-005 
       Mackay model           :  3.09E-005 
       Octanol/air (Koa) model:  9.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9429 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  86.7829 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.606 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.479 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.535625 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.3
      Log Koc:  2.122 

 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 = 1.077 (BCF = 11.93)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      754.8  hours   (31.45 days)
    Half-Life from Model Lake :       8344  hours   (347.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.293           2.72         1000       
   Water     28.8            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.15            3.24e+003    0          
     Persistence Time: 435 hr




                    

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