ChemSpider 2D Image | 4-Methyl-2-[2-(methylthio)ethyl]-1,3-dioxolane | C7H14O2S

4-Methyl-2-[2-(methylthio)ethyl]-1,3-dioxolane

  • Molecular FormulaC7H14O2S
  • Average mass162.250 Da
  • Monoisotopic mass162.071457 Da
  • ChemSpider ID91187

More details:

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

1,3-Dioxolane, 4-methyl-2-(2-(methylthio)ethyl)-
1,3-Dioxolane, 4-methyl-2-[2-(methylthio)ethyl]- [ACD/Index Name]
4-Methyl-2-[2-(methylsulfanyl)ethyl]-1,3-dioxolan [German] [ACD/IUPAC Name]
4-Methyl-2-[2-(methylsulfanyl)ethyl]-1,3-dioxolane [ACD/IUPAC Name]
4-Méthyl-2-[2-(méthylsulfanyl)éthyl]-1,3-dioxolane [French] [ACD/IUPAC Name]
4-Methyl-2-[2-(methylthio)ethyl]-1,3-dioxolane
59007-89-5 [RN]
4-Methyl-2-(2-(methylthio)ethyl)-1,3-dioxolane
60693-31-4 [RN]
Methional, propylene glycol acetal
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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: 218.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 86.2±20.4 °C
Index of Refraction: 1.463
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.14
ACD/KOC (pH 5.5): 112.40
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.14
ACD/KOC (pH 7.4): 112.40
Polar Surface Area: 44 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 158.8±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.171  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7600
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-007  atm-m3/mole
   Group Method:   8.88E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.803E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -4.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.753
      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)    :   0.3767
   Biowin6 (MITI Non-Linear Model):   0.1829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1733
 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):  21.1 Pa (0.158 mm Hg)
  Log Koa (Koawin est  ): 5.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-007 
       Octanol/air (Koa) model:  1.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-006 
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  1.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6921 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.27E-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 = 0.151 (BCF = 1.417)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1340  hours   (55.84 days)
    Half-Life from Model Lake : 1.473E+004  hours   (613.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.933           7.85         1000       
   Water     42.3            360          1000       
   Soil      56.6            720          1000       
   Sediment  0.0869          3.24e+003    0          
     Persistence Time: 370 hr

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