ChemSpider 2D Image | 2,3,4,5-Tetramethyl-7H-thieno[3',2':3,4]cyclopenta[1,2-b]thiophen-7-one | C13H12OS2

2,3,4,5-Tetramethyl-7H-thieno[3',2':3,4]cyclopenta[1,2-b]thiophen-7-one

  • Molecular FormulaC13H12OS2
  • Average mass248.364 Da
  • Monoisotopic mass248.032959 Da
  • ChemSpider ID1020832

More details:






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

2,3,4,5-Tetramethyl-7H-thieno[3',2':3,4]cyclopenta[1,2-b]thiophen-7-on [German] [ACD/IUPAC Name]
2,3,4,5-Tetramethyl-7H-thieno[3',2':3,4]cyclopenta[1,2-b]thiophen-7-one [ACD/IUPAC Name]
2,3,4,5-Tétraméthyl-7H-thiéno[3',2':3,4]cyclopenta[1,2-b]thiophén-7-one [French] [ACD/IUPAC Name]
7H-Cyclopenta[1,2-b:4,3-b']dithiophen-7-one, 2,3,4,5-tetramethyl- [ACD/Index Name]
SFDMAOZQQVOCDB-UHFFFAOYSA-N

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

AI-942/13331848 [DBID]
ZINC00984469 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 441.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.6±28.7 °C
Index of Refraction: 1.663
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1476.00
ACD/KOC (pH 5.5): 6457.00
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1476.00
ACD/KOC (pH 7.4): 6457.00
Polar Surface Area: 74 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 188.9±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-007  (Modified Grain method)
    Subcooled liquid VP: 1.44E-005 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):  0.04767
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.969E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -4.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8548
   Biowin2 (Non-Linear Model)     :   0.7921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2569
   Biowin6 (MITI Non-Linear Model):   0.0703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0429
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00192 Pa (1.44E-005 mm Hg)
  Log Koa (Koawin est  ): 10.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.00486 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0534 
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.28 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9112 E-12 cm3/molecule-sec
      Half-Life =     0.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2367
      Log Koc:  3.374 

 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 = 2.603 (BCF = 400.7)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3119  hours   (129.9 days)
    Half-Life from Model Lake : 3.416E+004  hours   (1423 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.248           13.6         1000       
   Water     7.86            900          1000       
   Soil      52.1            1.8e+003     1000       
   Sediment  39.8            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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