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Search term: MF = 'C_{9}H_{6}S_{2}'
ChemSpider 2D Image | 4H-Cyclopenta(2,1-b:3,4-b')dithiophene | C9H6S2

4H-Cyclopenta(2,1-b:3,4-b')dithiophene

  • Molecular FormulaC9H6S2
  • Average mass178.274 Da
  • Monoisotopic mass177.991089 Da
  • ChemSpider ID120007

More details:

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

389-58-2 [RN]
4H-Cyclopenta(2,1-b:3,4-b')dithiophene
4H-Cyclopenta[1,2-b:5,4-b']dithiophene [ACD/Index Name]
4H-Cyclopenta[2,1-b:3,4-b']dithiophene
4H-cyclopenta[2,1-b:3,4-b′]dithiophene
4H-Thieno[3',2':4,5]cyclopenta[1,2-b]thiophen [German] [ACD/IUPAC Name]
4H-Thieno[3',2':4,5]cyclopenta[1,2-b]thiophene [ACD/IUPAC Name]
4H-Thiéno[3',2':4,5]cyclopenta[1,2-b]thiophène [French] [ACD/IUPAC Name]
[389-58-2] [RN]
3,4-b']dithiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 307.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.7±3.0 kJ/mol
    Flash Point: 103.1±8.5 °C
    Index of Refraction: 1.725
    Molar Refractivity: 50.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 369.18
    ACD/KOC (pH 5.5): 2394.59
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 369.18
    ACD/KOC (pH 7.4): 2394.59
    Polar Surface Area: 56 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 127.3±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000277  (Modified Grain method)
    Subcooled liquid VP: 0.00134 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):  2.082
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.121E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -2.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7173
   Biowin2 (Non-Linear Model)     :   0.7416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1590
   Biowin6 (MITI Non-Linear Model):   0.0941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3326
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1923
     BioHC Half-Life (days)     :  15.5697

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.179 Pa (0.00134 mm Hg)
  Log Koa (Koawin est  ): 6.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  9.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000606 
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  7.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4325 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000974 (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 = 2.294 (BCF = 196.9)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.19  hours
    Half-Life from Model Lake :      299.4  hours   (12.48 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.76  percent
    Total to Air:                1.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.373           7.45         1000       
   Water     14.8            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  2.69            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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