ChemSpider 2D Image | cyclopenta[2,1-b:3,4-b′]dithiophene | C9H6S2

cyclopenta[2,1-b:3,4-b′]dithiophene

  • Molecular FormulaC9H6S2
  • Average mass178.274 Da
  • Monoisotopic mass177.991089 Da
  • ChemSpider ID10669180

More details:

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

2H-Cyclopenta[1,2-b:5,4-b']dithiophene [ACD/Index Name]
2H-Thieno[3',2':4,5]cyclopenta[1,2-b]thiophen [German] [ACD/IUPAC Name]
2H-Thieno[3',2':4,5]cyclopenta[1,2-b]thiophene [ACD/IUPAC Name]
2H-Thiéno[3',2':4,5]cyclopenta[1,2-b]thiophène [French] [ACD/IUPAC Name]
cyclopenta[2,1-b:3,4-b′]dithiophene
cyclopenta[2,1-b:3,4-b']dithiophene

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

Density: 1.5±0.1 g/cm3
Boiling Point: 505.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 304.5±21.6 °C
Index of Refraction: 1.804
Molar Refractivity: 52.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 58.00
ACD/KOC (pH 5.5): 636.61
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 58.00
ACD/KOC (pH 7.4): 636.61
Polar Surface Area: 51 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 122.0±5.0 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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00142  (Modified Grain method)
    Subcooled liquid VP: 0.00526 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):  363.8
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  196.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.156E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -2.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.6171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8052  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2263
   Biowin6 (MITI Non-Linear Model):   0.0936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4220
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6537
     BioHC Half-Life (days)     :  45.0466

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.701 Pa (0.00526 mm Hg)
  Log Koa (Koawin est  ): 5.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-006 
       Octanol/air (Koa) model:  4.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000154 
       Mackay model           :  0.000342 
       Octanol/air (Koa) model:  3.8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.7719 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.690 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3320
      Log Koc:  3.521 

 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 = 1.273 (BCF = 18.76)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.39  hours
    Half-Life from Model Lake :      312.6  hours   (13.03 days)

 Removal In Wastewater Treatment:
    Total removal:               5.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.12  percent
    Total to Air:                2.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0979          0.72         1000       
   Water     25.7            360          1000       
   Soil      74              720          1000       
   Sediment  0.197           3.24e+003    0          
     Persistence Time: 414 hr

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