ChemSpider 2D Image | 3,6-Diamino-4-(4-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile | C23H18N4O2S

3,6-Diamino-4-(4-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile

  • Molecular FormulaC23H18N4O2S
  • Average mass414.480 Da
  • Monoisotopic mass414.115051 Da
  • ChemSpider ID1472903

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

3,6-Diamino-4-(4-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
3,6-Diamino-4-(4-methoxyphenyl)-2-(4-methylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile [ACD/IUPAC Name]
3,6-Diamino-4-(4-méthoxyphényl)-2-(4-méthylbenzoyl)thiéno[2,3-b]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-5-carbonitrile, 3,6-diamino-4-(4-methoxyphenyl)-2-(4-methylbenzoyl)- [ACD/Index Name]
3,6-Diamino-4-(4-methoxy-phenyl)-2-(4-methyl-benzoyl)-thieno[2,3-b]pyridine-5-carbonitrile
3,6-diamino-4-(4-methoxyphenyl)-2-[(4-methylphenyl)carbonyl]thieno[2,3-b]pyridine-5-carbonitrile
3,6-diamino-4-(4-methoxyphenyl)-2-p-toluoyl-thieno[2,3-b]pyridine-5-carbonitrile
361477-96-5 [RN]
AC1LZ7LQ
AGN-PC-0KA9SA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_004653 [DBID]
MLS000589294 [DBID]
SMR000212695 [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: 750.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.3±3.0 kJ/mol
    Flash Point: 407.4±32.9 °C
    Index of Refraction: 1.734
    Molar Refractivity: 117.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 571.39
    ACD/KOC (pH 5.5): 3139.08
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 660.93
    ACD/KOC (pH 7.4): 3630.96
    Polar Surface Area: 143 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 82.1±5.0 dyne/cm
    Molar Volume: 292.5±5.0 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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-015  (Modified Grain method)
    Subcooled liquid VP: 3.09E-012 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):  0.2296
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -19.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5831
   Biowin2 (Non-Linear Model)     :   0.5806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7755  (months      )
   Biowin4 (Primary Survey Model) :   2.9541  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3441
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1482
 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):  4.12E-010 Pa (3.09E-012 mm Hg)
  Log Koa (Koawin est  ): 23.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E+003 
       Octanol/air (Koa) model:  1.89E+011 
   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 = 219.1428 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 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    :  4.873E+005
      Log Koc:  5.688 

 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 = 1.859 (BCF = 72.32)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+018  hours   (6.086E+016 days)
    Half-Life from Model Lake : 1.594E+019  hours   (6.64E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       2.15e-009       1.17         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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