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ChemSpider 2D Image | 5-(tert-butyl)-3-methyl-N-(4-methylphenyl)thieno[3,2-b]thiophene-2-carboxamide | C19H21NOS2


  • Molecular FormulaC19H21NOS2
  • Average mass343.506 Da
  • Monoisotopic mass343.106445 Da
  • ChemSpider ID2086617

More details:

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

3-Methyl-N-(4-methylphenyl)-5-(2-methyl-2-propanyl)thieno[3,2-b]thiophen-2-carboxamid [German] [ACD/IUPAC Name]
3-Methyl-N-(4-methylphenyl)-5-(2-methyl-2-propanyl)thieno[3,2-b]thiophene-2-carboxamide [ACD/IUPAC Name]
3-Méthyl-N-(4-méthylphényl)-5-(2-méthyl-2-propanyl)thiéno[3,2-b]thiophène-2-carboxamide [French] [ACD/IUPAC Name]
Thieno[3,2-b]thiophene-2-carboxamide, 5-(1,1-dimethylethyl)-3-methyl-N-(4-methylphenyl)- [ACD/Index Name]

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

ZINC00082373 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 427.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.3±28.7 °C
Index of Refraction: 1.659
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.25
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 26971.87
ACD/KOC (pH 5.5): 51668.78
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 26972.31
ACD/KOC (pH 7.4): 51669.63
Polar Surface Area: 86 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 280.6±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-011  (Modified Grain method)
    Subcooled liquid VP: 9.13E-009 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):  0.01831
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.790E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -8.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7196
   Biowin2 (Non-Linear Model)     :   0.5630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0240  (months      )
   Biowin4 (Primary Survey Model) :   3.2671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0097
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5254
 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):  1.22E-006 Pa (9.13E-009 mm Hg)
  Log Koa (Koawin est  ): 14.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9345 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.312E+004
      Log Koc:  4.364 

 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 = 4.321 (BCF = 2.093e+004)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.776E+006  hours   (4.073E+005 days)
    Half-Life from Model Lake : 1.066E+008  hours   (4.444E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  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       0.0189          4.67         1000       
   Water     1.72            1.44e+003    1000       
   Soil      39.9            2.88e+003    1000       
   Sediment  58.3            1.3e+004     0          
     Persistence Time: 5.15e+003 hr


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