ChemSpider 2D Image | Ethylthiobenzene | C8H10S

Ethylthiobenzene

  • Molecular FormulaC8H10S
  • Average mass138.230 Da
  • Monoisotopic mass138.050323 Da
  • ChemSpider ID11645

More details:






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

(1-Thiapropyl)benzene
(Ethylsulfanyl)benzene [ACD/IUPAC Name]
(Éthylsulfanyl)benzène [French] [ACD/IUPAC Name]
(Ethylsulfanyl)benzol [German] [ACD/IUPAC Name]
(Phenylthio)ethane
210-731-9 [EINECS]
622-38-8 [RN]
Benzene, (ethylthio)- [ACD/Index Name]
Ethyl phenyl sulfide
Ethylthiobenzene
More...

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

MFCD00009265 [DBID]
04720_FLUKA [DBID]
284521_ALDRICH [DBID]
AI3-17095 [DBID]
e2 [DBID]
NSC 75124 [DBID]
NSC75124 [DBID]
ZINC01674079 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A13987
      36/37/38 Alfa Aesar A13987
      H315-H319-H335 Alfa Aesar A13987
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13987
      Warning Alfa Aesar A13987
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13987
  • Gas Chromatography
    • Retention Index (Kovats):

      1144 (estimated with error: 46) NIST Spectra mainlib_237351, replib_3573
      1160 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 622388; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 622388; Active phase: Apiezon M; Substrate: Chromosorb W, AW/DMS; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Aerov, A.F., Gas chromatographic characterization of sulfur-containing compounds. 5. Thiophene, furan, and benzene derivatives, Izv. Akad. Nauk SSSR Ser. Khim., 11, 1978, 2271-2274, In original 2543-2547.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 202.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 73.9±0.0 °C
Index of Refraction: 1.557
Molar Refractivity: 44.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 147.61
ACD/KOC (pH 5.5): 1242.39
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 147.61
ACD/KOC (pH 7.4): 1242.39
Polar Surface Area: 25 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 36.5±5.0 dyne/cm
Molar Volume: 136.8±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) =  3.08
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.281  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  205 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  157.6
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-004  atm-m3/mole
   Group Method:   2.68E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.243E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -2.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8098
   Biowin2 (Non-Linear Model)     :   0.9451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9157  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3918
   Biowin6 (MITI Non-Linear Model):   0.3977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5235
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6516
     BioHC Half-Life (days)     :   4.4838

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  34.4 Pa (0.258 mm Hg)
  Log Koa (Koawin est  ): 5.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-008 
       Octanol/air (Koa) model:  4.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.15E-006 
       Mackay model           :  6.98E-006 
       Octanol/air (Koa) model:  3.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0232 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 1.764 (BCF = 58.08)
       log Kow used: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000268 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.768  hours
    Half-Life from Model Lake :      139.7  hours   (5.82 days)

 Removal In Wastewater Treatment:
    Total removal:              17.80  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.22  percent
    Total to Air:               10.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.76            12.8         1000       
   Water     19.7            360          1000       
   Soil      78              720          1000       
   Sediment  0.482           3.24e+003    0          
     Persistence Time: 407 hr




                    

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