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ChemSpider 2D Image | 3162 | C7H8O2S

3162

  • Molecular FormulaC7H8O2S
  • Average mass156.202 Da
  • Monoisotopic mass156.024506 Da
  • ChemSpider ID55565

More details:






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

13678-68-7 [RN]
237-173-9 [EINECS]
3162
Acetic acid, thio-, S-furfuryl ester
Éthanethioate de S-(2-furylméthyle) [French] [ACD/IUPAC Name]
Ethanethioic acid, S-(2-furanylmethyl) ester [ACD/Index Name]
Furfuryl thioacetate
Furfurylthiol acetate
MFCD00010083 [MDL number]
S-(2-Furanylmethyl) ethanethioate
More...

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

04ZX16701F [DBID]
292990_ALDRICH [DBID]
FEMA No. 3162 [DBID]
UNII:04ZX16701F [DBID]
UNII-04ZX16701F [DBID]
W316202_ALDRICH [DBID]
ZINC00409294 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Oily liquid; burnt, roasted, alliaceous, garlic, savory, coffee-like Food and Agriculture Organization of the United Nations S-Furfuryl acetothioate
    • Safety:

      26-37 Alfa Aesar B21821
      36/37/38 Alfa Aesar B21821
      9 Alfa Aesar B21821
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21821
      GHS07 Biosynth Q-100142
      H315; H319; H335 Biosynth Q-100142
      H315-H319-H335 Alfa Aesar B21821
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100142
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21821
      Warning Alfa Aesar B21821
      Warning Biosynth Q-100142
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B21821
  • Gas Chromatography
    • Retention Index (Kovats):

      1228 (estimated with error: 89) NIST Spectra mainlib_5378
    • Retention Index (Normal Alkane):

      1163 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 13678687; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zellner, B.d'A.; Bicchi, C.; Dugo, P.; Rubiolo, P.; Dugo, G.; Mondello, L., Linear retention indices in gas chromatographic analysis: a review, Flavour & Fragrance J., 23, 2008, 297-314.) NIST Spectra nist ri
    • Retention Index (Linear):

      1769 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) => 6C/min=> 180C=>10C/min => 240C (10min); CAS no: 13678687; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Huynh-Ba, T.; Matthey-Doret, W.; Fay, L.B.; Rhlid, R.B., Generation of thiols by biotransformation of cysteine-aldehyde conjugates with Baker's yeast, J. Agric. Food Chem., 51, 2003, 3629-3635.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 209.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 92.8±0.0 °C
Index of Refraction: 1.527
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.75
ACD/KOC (pH 5.5): 238.89
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.75
ACD/KOC (pH 7.4): 238.89
Polar Surface Area: 56 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 132.6±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0649  (Modified Grain method)
    Subcooled liquid VP: 0.0696 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):  5513
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9836.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.419E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -3.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6732
   Biowin2 (Non-Linear Model)     :   0.6880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8540  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2168
   Biowin6 (MITI Non-Linear Model):   0.1508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4629
 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):  9.28 Pa (0.0696 mm Hg)
  Log Koa (Koawin est  ): 4.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E-007 
       Octanol/air (Koa) model:  2.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-005 
       Mackay model           :  2.59E-005 
       Octanol/air (Koa) model:  1.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.5678 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.16
      Log Koc:  1.969 

 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 = 0.302 (BCF = 2.004)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      146.7  hours   (6.115 days)
    Half-Life from Model Lake :       1706  hours   (71.07 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.35            2.43         1000       
   Water     41.3            360          1000       
   Soil      58.3            720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 357 hr




                    

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