ChemSpider 2D Image | N-(3,4-Dimethylphenyl)thieno[3,2-b][1]benzothiophene-2-carboxamide | C19H15NOS2

N-(3,4-Dimethylphenyl)thieno[3,2-b][1]benzothiophene-2-carboxamide

  • Molecular FormulaC19H15NOS2
  • Average mass337.458 Da
  • Monoisotopic mass337.059509 Da
  • ChemSpider ID811142

More details:

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

N-(3,4-Dimethylphenyl)thieno[3,2-b][1]benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)thieno[3,2-b][1]benzothiophene-2-carboxamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)thiéno[3,2-b][1]benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
Thieno[3,2-b][1]benzothiophene-2-carboxamide, N-(3,4-dimethylphenyl)- [ACD/Index Name]
326617-93-0 [RN]
N-(3,4-dimethylphenyl)thieno[3,2-b][1]benzothiole-2-carboxamide

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

ZINC00522106 [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: 458.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.1±28.7 °C
    Index of Refraction: 1.769
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.56
    ACD/LogD (pH 5.5): 5.37
    ACD/BCF (pH 5.5): 7071.36
    ACD/KOC (pH 5.5): 19818.05
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 7071.53
    ACD/KOC (pH 7.4): 19818.53
    Polar Surface Area: 86 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 248.0±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-011  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  0.005111
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.303E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -10.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9064
   Biowin2 (Non-Linear Model)     :   0.8872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2495  (months      )
   Biowin4 (Primary Survey Model) :   3.4292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0165
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2388
 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):  3.33E-007 Pa (2.5E-009 mm Hg)
  Log Koa (Koawin est  ): 16.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9 
       Octanol/air (Koa) model:  2.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4890 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.598E+004
      Log Koc:  4.556 

 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 = 3.852 (BCF = 7119)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.558E+008  hours   (2.733E+007 days)
    Half-Life from Model Lake : 7.154E+009  hours   (2.981E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.00226         3.8          1000       
   Water     2.66            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  46.1            1.3e+004     0          
     Persistence Time: 4.98e+003 hr

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