ChemSpider 2D Image | MFCD00225343 | C15H11NS

MFCD00225343

  • Molecular FormulaC15H11NS
  • Average mass237.320 Da
  • Monoisotopic mass237.061218 Da
  • ChemSpider ID4873254

  • Double-bond stereo - Double-bond stereo

More details:

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

133610-11-4 [RN]
4-[(E)-2-(1-Benzothiophen-2-yl)vinyl]pyridin [German] [ACD/IUPAC Name]
4-[(E)-2-(1-Benzothiophen-2-yl)vinyl]pyridine [ACD/IUPAC Name]
4-[(E)-2-(1-Benzothiophén-2-yl)vinyl]pyridine [French] [ACD/IUPAC Name]
MFCD00225343
Pyridine, 4-[(E)-2-benzo[b]thien-2-ylethenyl]- [ACD/Index Name]
4-(2-(Benzo[b]thiophen-2-yl)vinyl)pyridine
4-(2-BENZO(B)THIOPHEN-2-YL-VINYL)-PYRIDINE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 411.1±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 193.4±10.5 °C
Index of Refraction: 1.760
Molar Refractivity: 78.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1246.28
ACD/KOC (pH 5.5): 4844.31
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2214.87
ACD/KOC (pH 7.4): 8609.24
Polar Surface Area: 41 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 189.5±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-006  (Modified Grain method)
    Subcooled liquid VP: 2.61E-005 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):  5.549
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -6.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4800
   Biowin2 (Non-Linear Model)     :   0.1193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0590
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4712
 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):  0.00348 Pa (2.61E-005 mm Hg)
  Log Koa (Koawin est  ): 10.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000862 
       Octanol/air (Koa) model:  0.0149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0302 
       Mackay model           :  0.0645 
       Octanol/air (Koa) model:  0.544 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.9525 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  92.5525 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.511 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.387 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.501E+004
      Log Koc:  4.398 

 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 = 2.636 (BCF = 432.1)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+005  hours   (4375 days)
    Half-Life from Model Lake : 1.146E+006  hours   (4.773E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0283          1.27         1000       
   Water     13.5            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  6.84            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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