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ChemSpider 2D Image | 253GML9Q62 | C8H8S

253GML9Q62

  • Molecular FormulaC8H8S
  • Average mass136.214 Da
  • Monoisotopic mass136.034668 Da
  • ChemSpider ID67150

More details:






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

(ethenylsulfanyl)benzene
(Ethenylthio)benzene
(Phenylthio)ethylene
(Vinylsulfanyl)benzene [ACD/IUPAC Name]
(Vinylsulfanyl)benzène [French] [ACD/IUPAC Name]
(Vinylsulfanyl)benzol [German] [ACD/IUPAC Name]
(vinylthio)benzene
1822-73-7 [RN]
217-351-2 [EINECS]
253GML9Q62
More...

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

969970 [DBID]
226475_ALDRICH [DBID]
79290_FLUKA [DBID]
NSC39625 [DBID]
UPCMLD00WV-101 [DBID]
ZINC01671473 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1134 (estimated with error: 46) NIST Spectra mainlib_237983, replib_250115
      1141 (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: 1822737; 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: 1822737; 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: 199.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 45.6±0.0 °C
Index of Refraction: 1.577
Molar Refractivity: 43.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.88
ACD/KOC (pH 5.5): 807.66
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.88
ACD/KOC (pH 7.4): 807.66
Polar Surface Area: 25 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 36.8±5.0 dyne/cm
Molar Volume: 132.1±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.26  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  263.4
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.769E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -1.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8108
   Biowin2 (Non-Linear Model)     :   0.9465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9202  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3666
   Biowin6 (MITI Non-Linear Model):   0.3273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3565
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6622
     BioHC Half-Life (days)     :   4.5942

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  31.9 Pa (0.239 mm Hg)
  Log Koa (Koawin est  ): 4.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-008 
       Octanol/air (Koa) model:  1.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-006 
       Mackay model           :  7.53E-006 
       Octanol/air (Koa) model:  9.71E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8707 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.302 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.47E-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 = 1.570 (BCF = 37.18)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.000441 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.74  hours
    Half-Life from Model Lake :      127.8  hours   (5.323 days)

 Removal In Wastewater Treatment:
    Total removal:              20.63  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.68  percent
    Total to Air:               15.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            6.34         1000       
   Water     20.9            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.319           3.24e+003    0          
     Persistence Time: 360 hr




                    

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