ChemSpider 2D Image | MFCD00040022 | C8H8OS

MFCD00040022

  • Molecular FormulaC8H8OS
  • Average mass152.214 Da
  • Monoisotopic mass152.029587 Da
  • ChemSpider ID72278

More details:






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

227-656-2 [EINECS]
5925-68-8 [RN]
Benzènecarbothioate de S-méthyle [French] [ACD/IUPAC Name]
Benzenecarbothioic acid, S-methyl ester [ACD/Index Name]
MFCD00040022
S-Methyl benzenecarbothioate [ACD/IUPAC Name]
S-methyl benzenecarbothioate|S-METHYL THIOBENZOATE
S-Methyl thiobenzoate
S-Methyl-benzolcarbothioat [German] [ACD/IUPAC Name]
(methylsulfanyl)(phenyl)methanone
More...

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

TV2YT5FVUQ [DBID]
UNII:TV2YT5FVUQ [DBID]
UNII-TV2YT5FVUQ [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1280 (estimated with error: 89) NIST Spectra mainlib_4914
    • Retention Index (Normal Alkane):

      1295 (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: 4 K/min; Start T: 60 C; End T: 240 C; CAS no: 5925688; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Trilles, B.L.; Bombarda, I.; Bouraima-Madjebi, S.; Raharivelomanana, P.; Bianchini, J.-P.; Gaydou, E.M., Occurrence of various chemotypes in niaouli [Melaleuca quinquenervia (Cav.) S. T. Blake] essential oil from New Caledonia, Flavour Fragr. J., 21, 2006, 677-682.) NIST Spectra nist ri
      1316 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 5925688; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Martens, T.; Brinkhoff, T.; Simon, M.; Schulz, S., Volatiles released by a Streptomyces species isolated from the North Sea, Chemistry and Biodiversity, 2, 2005, 837-865.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 216.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 83.2±13.4 °C
Index of Refraction: 1.570
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.26
ACD/KOC (pH 5.5): 351.14
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.26
ACD/KOC (pH 7.4): 351.14
Polar Surface Area: 42 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 134.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0365  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  999.6
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  778.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.313E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -3.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8032
   Biowin2 (Non-Linear Model)     :   0.9338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8848  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3008
   Biowin6 (MITI Non-Linear Model):   0.2230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  4.71 Pa (0.0353 mm Hg)
  Log Koa (Koawin est  ): 5.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-007 
       Octanol/air (Koa) model:  7.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.3E-005 
       Mackay model           :  5.1E-005 
       Octanol/air (Koa) model:  6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3351 E-12 cm3/molecule-sec
      Half-Life =     3.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.63
      Log Koc:  1.998 

 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 = 0.987 (BCF = 9.695)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      59.51  hours   (2.48 days)
    Half-Life from Model Lake :      752.7  hours   (31.36 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:                0.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.23            77           1000       
   Water     28.7            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.127           3.24e+003    0          
     Persistence Time: 437 hr




                    

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