ChemSpider 2D Image | 3-Propadienyl-1-benzothiophene | C11H8S

3-Propadienyl-1-benzothiophene

  • Molecular FormulaC11H8S
  • Average mass172.246 Da
  • Monoisotopic mass172.034668 Da
  • ChemSpider ID9404109

More details:

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

3-Propadienyl-1-benzothiophen [German] [ACD/IUPAC Name]
3-Propadienyl-1-benzothiophene [ACD/IUPAC Name]
3-Propadiényl-1-benzothiophène [French] [ACD/IUPAC Name]
Benzo[b]thiophene, 3-(1,2-propadienyl)- [ACD/Index Name]
848741-54-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 316.7±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 107.3±5.8 °C
Index of Refraction: 1.677
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 791.13
ACD/KOC (pH 5.5): 4132.07
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 791.13
ACD/KOC (pH 7.4): 4132.07
Polar Surface Area: 28 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 154.1±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00122  (Modified Grain method)
    Subcooled liquid VP: 0.00322 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):  13.41
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.062E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -2.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6655
   Biowin2 (Non-Linear Model)     :   0.6371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8185  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2594
   Biowin6 (MITI Non-Linear Model):   0.1467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1384
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2074
     BioHC Half-Life (days)     :  16.1198

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.429 Pa (0.00322 mm Hg)
  Log Koa (Koawin est  ): 6.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-006 
       Octanol/air (Koa) model:  7.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000252 
       Mackay model           :  0.000559 
       Octanol/air (Koa) model:  6.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2047 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.168 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.180000 E-17 cm3/molecule-sec
      Half-Life =     6.367 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2470
      Log Koc:  3.393 

 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 = 2.592 (BCF = 390.5)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.567  hours
    Half-Life from Model Lake :      181.7  hours   (7.57 days)

 Removal In Wastewater Treatment:
    Total removal:              46.46  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    42.28  percent
    Total to Air:                3.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.524           4.22         1000       
   Water     18.9            360          1000       
   Soil      76.2            720          1000       
   Sediment  4.36            3.24e+003    0          
     Persistence Time: 452 hr

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