ChemSpider 2D Image | 2-Methyl-3-thioacetoxy-4,5-dihydrofuran | C7H10O2S

2-Methyl-3-thioacetoxy-4,5-dihydrofuran

  • Molecular FormulaC7H10O2S
  • Average mass158.218 Da
  • Monoisotopic mass158.040146 Da
  • ChemSpider ID20127092

More details:

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

247-731-3 [EINECS]
26486-14-6 [RN]
2-Methyl-3-thioacetoxy-4,5-dihydrofuran
Éthanethioate de S-(2-méthyl-4,5-dihydro-3-furanyle) [French] [ACD/IUPAC Name]
Ethanethioic acid, S-(4,5-dihydro-2-methyl-3-furanyl) ester [ACD/Index Name]
S-(2-Methyl-4,5-dihydro-3-furanyl) ethanethioate [ACD/IUPAC Name]
S-(2-Methyl-4,5-dihydro-3-furanyl)-ethanthioat [German] [ACD/IUPAC Name]
S-(2-Methyl-4,5-dihydrofuran-3-yl) ethanethioate
S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioate
S-(4,5-dihydro-2-methyl-3-furyl) ethanethioate
More...

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

90S7214W4F [DBID]
UNII:90S7214W4F [DBID]
UNII-90S7214W4F [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 212.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 89.8±15.4 °C
Index of Refraction: 1.524
Molar Refractivity: 41.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.73
ACD/KOC (pH 5.5): 136.22
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.73
ACD/KOC (pH 7.4): 136.22
Polar Surface Area: 52 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 38.1±5.0 dyne/cm
Molar Volume: 136.3±5.0 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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0396  (Modified Grain method)
    Subcooled liquid VP: 0.05 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.705e+004
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8995e+005 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 :   1.76E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.835E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -3.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3249
   Biowin2 (Non-Linear Model)     :   0.0649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8409  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2832
   Biowin6 (MITI Non-Linear Model):   0.1629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1797
 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):  6.67 Pa (0.05 mm Hg)
  Log Koa (Koawin est  ): 3.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-007 
       Octanol/air (Koa) model:  1.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-005 
       Mackay model           :  3.6E-005 
       Octanol/air (Koa) model:  1.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.8152 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968750 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   Fraction sorbed to airborne particulates (phi): 2.61E-005 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      43.13  hours   (1.797 days)
    Half-Life from Model Lake :        576  hours   (24 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0987          0.518        1000       
   Water     46.8            360          1000       
   Soil      53              720          1000       
   Sediment  0.0898          3.24e+003    0          
     Persistence Time: 312 hr

Click to predict properties on the Chemicalize site


Advertisement