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3-Ethynyl-7-methyl-1-benzothiophene

ChemSpider ID: 14769494
Molecular Formula: C₁₁H₈S
Average mass: 172.246201 Da
Monoisotopic mass: 172.034668 Da
Systematic name

3-Ethynyl-7-methyl-1-benzothiophene
SMILES and InChIs

SMILES:

Cc2cccc1c2scc1C#C Copied

Std. InChI:

InChI=1S/C11H8S/c1-3-9-7-12-11-8(2)5-4-6-10(9)11/h1,4-7H,2H3 Copied

Std. InChIKey:

OWFSDRIKPWYBBH-UHFFFAOYSA-N Copied
Cite this record
CSID:14769494, http://www.chemspider.com/Chemical-Structure.14769494.html (accessed 04:20, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	4.822	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.82	ACD/LogD (pH 7.4):	4.82
ACD/BCF (pH 5.5):	2719.96	ACD/BCF (pH 7.4):	2719.96
ACD/KOC (pH 5.5):	10001.26	ACD/KOC (pH 7.4):	10001.26
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	28.24 Å²
Index of Refraction:	1.652	Molar Refractivity:	54.135 cm³
Molar Volume:	147.887 cm³	Polarizability:	21.461 10^-24cm³
Surface Tension:	48.9599990844727 dyne/cm	Density:	1.165 g/cm³
Flash Point:	94.731 °C	Enthalpy of Vaporization:	50.824 kJ/mol
Boiling Point:	290.113 °C at 760 mmHg	Vapour Pressure:	0.00400000018998981 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000694  (Modified Grain method)
    Subcooled liquid VP: 0.00244 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):  33.9
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.640E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -2.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7202
   Biowin2 (Non-Linear Model)     :   0.7577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2740
   Biowin6 (MITI Non-Linear Model):   0.1599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4311
     BioHC Half-Life (days)     :  26.9813

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.325 Pa (0.00244 mm Hg)
  Log Koa (Koawin est  ): 6.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-006 
       Octanol/air (Koa) model:  5.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000333 
       Mackay model           :  0.000737 
       Octanol/air (Koa) model:  4.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3574 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.736 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000535 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5262
      Log Koc:  3.721 

 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 = 2.229 (BCF = 169.3)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.43  hours
    Half-Life from Model Lake :      245.6  hours   (10.23 days)

 Removal In Wastewater Treatment:
    Total removal:              24.27  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.26  percent
    Total to Air:                2.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.395           7.4          1000       
   Water     14.3            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  2.1             8.1e+003     0          
     Persistence Time: 1.02e+003 hr