2D

3D

Save

Zoom

2-methylthieno[2,3-c]thiophene

ChemSpider ID: 19664363
Molecular Formula: C₇H₆S₂
Average mass: 154.253006 Da
Monoisotopic mass: 153.990997 Da
Systematic name

2-methylthieno[2,3-c]thiophene
SMILES and InChIs

SMILES:

Cc1cc2cscc2s1 Copied

Std. InChI:

InChI=1S/C7H6S2/c1-5-2-6-3-8-4-7(6)9-5/h2-4H,1H3 Copied

Std. InChIKey:

OYIYNVARTCSKJX-UHFFFAOYSA-N Copied
Cite this record
CSID:19664363, http://www.chemspider.com/Chemical-Structure.19664363.html (accessed 21:35, 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:	4.518	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.52	ACD/LogD (pH 7.4):	4.52
ACD/BCF (pH 5.5):	1598.64	ACD/BCF (pH 7.4):	1598.64
ACD/KOC (pH 5.5):	6836.64	ACD/KOC (pH 7.4):	6836.64
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	56.48 Å²
Index of Refraction:	1.695	Molar Refractivity:	45.689 cm³
Molar Volume:	118.783 cm³	Polarizability:	18.113 10^-24cm³
Surface Tension:	49.5009994506836 dyne/cm	Density:	1.299 g/cm³
Flash Point:	77.563 °C	Enthalpy of Vaporization:	47.141 kJ/mol
Boiling Point:	253.863 °C at 760 mmHg	Vapour Pressure:	0.0280000008642673 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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00499  (Modified Grain method)
    Subcooled liquid VP: 0.0114 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):  98.78
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -2.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7288
   Biowin2 (Non-Linear Model)     :   0.8015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7835  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5567  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3194
   Biowin6 (MITI Non-Linear Model):   0.2210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2187
     BioHC Half-Life (days)     :  16.5447

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.52 Pa (0.0114 mm Hg)
  Log Koa (Koawin est  ): 5.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  8.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-005 
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  6.43E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5249 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  874.8
      Log Koc:  2.942 

 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 = 1.885 (BCF = 76.68)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.000171 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.52  hours
    Half-Life from Model Lake :      164.4  hours   (6.848 days)

 Removal In Wastewater Treatment:
    Total removal:              16.87  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.68  percent
    Total to Air:                7.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.628           4.54         1000       
   Water     20.2            360          1000       
   Soil      78.5            720          1000       
   Sediment  0.676           3.24e+003    0          
     Persistence Time: 422 hr