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2H-Indeno[1,2-b]thiophene

ChemSpider ID: 15524800
Molecular Formula: C₁₁H₈S
Average mass: 172.246201 Da
Monoisotopic mass: 172.034668 Da
Systematic name

2H-Indeno[1,2-b]thiophene
SMILES and InChIs

SMILES:

C1=C\C=C/C/2=C/C\3=C/CS\C/3=C1\2 Copied

Std. InChI:

InChI=1S/C11H8S/c1-2-4-10-8(3-1)7-9-5-6-12-11(9)10/h1-5,7H,6H2 Copied

Std. InChIKey:

WIFPDGFYMOHUPQ-UHFFFAOYSA-N Copied
Cite this record
CSID:15524800, http://www.chemspider.com/Chemical-Structure.15524800.html (accessed 13:56, 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:	2.231	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.23	ACD/LogD (pH 7.4):	2.23
ACD/BCF (pH 5.5):	29.24	ACD/BCF (pH 7.4):	29.24
ACD/KOC (pH 5.5):	389.86	ACD/KOC (pH 7.4):	389.86
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	25.3 Å²
Index of Refraction:	1.729	Molar Refractivity:	53.503 cm³
Molar Volume:	134.172 cm³	Polarizability:	21.21 10^-24cm³
Surface Tension:	50.4529991149902 dyne/cm	Density:	1.284 g/cm³
Flash Point:	288.768 °C	Enthalpy of Vaporization:	77.168 kJ/mol
Boiling Point:	527.292 °C at 760 mmHg	Vapour Pressure:	0 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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00339  (Modified Grain method)
    Subcooled liquid VP: 0.00824 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):  138.5
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.547E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -1.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.615
      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)    :   0.2566
   Biowin6 (MITI Non-Linear Model):   0.1151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2749
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3804
     BioHC Half-Life (days)     :  24.0097

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.1 Pa (0.00824 mm Hg)
  Log Koa (Koawin est  ): 4.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-006 
       Octanol/air (Koa) model:  1.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.86E-005 
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  8.09E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.2304 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.580 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.757500 E-17 cm3/molecule-sec
      Half-Life =     0.416 Days (at 7E11 mol/cm3)
      Half-Life =      9.974 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6123
      Log Koc:  3.787 

 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 = 1.678 (BCF = 47.59)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.000731 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.39  hours
    Half-Life from Model Lake :      136.1  hours   (5.672 days)

 Removal In Wastewater Treatment:
    Total removal:              28.28  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.59  percent
    Total to Air:               22.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.185           0.842        1000       
   Water     20.5            360          1000       
   Soil      78.9            720          1000       
   Sediment  0.406           3.24e+003    0          
     Persistence Time: 344 hr