ChemSpider 2D Image | 2,5-Dimethyl-3-thioisovalerylfuran | C11H16O2S

2,5-Dimethyl-3-thioisovalerylfuran

  • Molecular FormulaC11H16O2S
  • Average mass212.309 Da
  • Monoisotopic mass212.087097 Da
  • ChemSpider ID37932

More details:






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

2,5-Dimethyl-3-thioisovalerylfuran
259-802-6 [EINECS]
3-(Isovalerylthio)-2,5-dimethylfuran
3-Méthylbutanethioate de S-(2,5-diméthyl-3-furyle) [French] [ACD/IUPAC Name]
55764-28-8 [RN]
Butanethioic acid, 3-methyl-, S-(2,5-dimethyl-3-furanyl) ester [ACD/Index Name]
Isovaleric acid, thio-, S-2,5-dimethyl-3-furyl ester
S-(2,5-Dimethyl-3-furanyl) 3-methylbutanethioate
S-(2,5-Dimethyl-3-furyl) 3-methylbutanethioate [ACD/IUPAC Name]
S-(2,5-Dimethyl-3-furyl) thioisovalerate
More...

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

L186I8YZ6T [DBID]
FEMA No. 3482 [DBID]
UNII:L186I8YZ6T [DBID]
UNII-L186I8YZ6T [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 277.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 121.3±27.3 °C
Index of Refraction: 1.515
Molar Refractivity: 59.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 354.04
ACD/KOC (pH 5.5): 2323.91
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 354.04
ACD/KOC (pH 7.4): 2323.91
Polar Surface Area: 56 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 37.7±5.0 dyne/cm
Molar Volume: 198.2±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00126  (Modified Grain method)
    Subcooled liquid VP: 0.00357 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):  12.94
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.720E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -2.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7558
   Biowin2 (Non-Linear Model)     :   0.7592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5803  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1712
   Biowin6 (MITI Non-Linear Model):   0.0758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3019
 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):  0.476 Pa (0.00357 mm Hg)
  Log Koa (Koawin est  ): 6.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E-006 
       Octanol/air (Koa) model:  1.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000228 
       Mackay model           :  0.000504 
       Octanol/air (Koa) model:  0.000155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.6238 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.401 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  745.2
      Log Koc:  2.872 

 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 = 2.425 (BCF = 265.8)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.52  hours   (1.063 days)
    Half-Life from Model Lake :      400.6  hours   (16.69 days)

 Removal In Wastewater Treatment:
    Total removal:              33.91  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.31  percent
    Total to Air:                1.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.141           2.8          1000       
   Water     15              900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  4.07            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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