ChemSpider 2D Image | 3-((2,2-Dimethoxyethyl)thio)propene | C7H14O2S

3-((2,2-Dimethoxyethyl)thio)propene

  • Molecular FormulaC7H14O2S
  • Average mass162.250 Da
  • Monoisotopic mass162.071457 Da
  • ChemSpider ID2286966

More details:

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

1-Propene, 3-[(2,2-dimethoxyethyl)thio]- [ACD/Index Name]
2-(Allylmercapto)acetaldehyde dimethyl acetal
283-030-9 [EINECS]
3-((2,2-Dimethoxyethyl)thio)propene
3-[(2,2-Dimethoxyethyl)sulfanyl]-1-propen [German] [ACD/IUPAC Name]
3-[(2,2-Dimethoxyethyl)sulfanyl]-1-propene [ACD/IUPAC Name]
3-[(2,2-Diméthoxyéthyl)sulfanyl]-1-propène [French] [ACD/IUPAC Name]
3-[(2,2-Dimethoxyethyl)thio]-1-propene
84522-35-0 [RN]
1,1-DIMETHOXY-2-(PROP-2-EN-1-YLSULFANYL)ETHANE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 201.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 75.6±25.9 °C
Index of Refraction: 1.461
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.52
ACD/KOC (pH 5.5): 200.21
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.52
ACD/KOC (pH 7.4): 200.21
Polar Surface Area: 44 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 166.2±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.562  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6895
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11890 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.740E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -4.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0244
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8233  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2999
   Biowin6 (MITI Non-Linear Model):   0.1841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1720
 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):  68.3 Pa (0.512 mm Hg)
  Log Koa (Koawin est  ): 5.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-008 
       Octanol/air (Koa) model:  9.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.59E-006 
       Mackay model           :  3.52E-006 
       Octanol/air (Koa) model:  7.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6387 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.349 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.189 (BCF = 1.547)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      793.8  hours   (33.08 days)
    Half-Life from Model Lake :       8767  hours   (365.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.519           3.9          1000       
   Water     42.5            360          1000       
   Soil      56.9            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 362 hr

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