ChemSpider 2D Image | 6T | C24H14S6

6T

  • Molecular FormulaC24H14S6
  • Average mass494.758 Da
  • Monoisotopic mass493.941956 Da
  • ChemSpider ID9515841

More details:

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

2,2':5',2'':5'',2''':5''',2'''':5'''',2'''''-Sexithiophen [German] [ACD/IUPAC Name]
2,2':5',2'':5'',2''':5''',2'''':5'''',2'''''-Sexithiophene [ACD/Index Name] [ACD/IUPAC Name]
2,2':5',2'':5'',2''':5''',2'''':5'''',2'''''-Sexithiophène [French] [ACD/IUPAC Name]
6T
88493-55-4 [RN]
MFCD03695488
sexithiophene
α-Sexithiophene
??-sexithiophene
[88493-55-4] [RN]
More...

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

594687_ALDRICH [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: 608.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 245.5±16.3 °C
Index of Refraction: 1.721
Molar Refractivity: 139.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 11.48
ACD/LogD (pH 5.5): 9.61
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4011385.25
ACD/LogD (pH 7.4): 9.61
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4011385.25
Polar Surface Area: 169 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 352.7±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) =  9.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-017  (Modified Grain method)
    Subcooled liquid VP: 7.96E-014 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):  3.764e-006
       log Kow used: 9.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5711e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.353E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.73  (KowWin est)
  Log Kaw used:  -7.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5120
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1059  (months      )
   Biowin4 (Primary Survey Model) :   3.1340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6447
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4999
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5979
     BioHC Half-Life (days)     :  39.6219

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.06E-011 Pa (7.96E-014 mm Hg)
  Log Koa (Koawin est  ): 17.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+005 
       Octanol/air (Koa) model:  8.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.4218 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.233E+008
      Log Koc:  8.510 

 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 = 1.064 (BCF = 11.59)
       log Kow used: 9.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.52E+006  hours   (1.467E+005 days)
    Half-Life from Model Lake :  3.84E+007  hours   (1.6E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0267          3.19         1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.86e+003 hr

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