ChemSpider 2D Image | 3-Amino-4-(methoxymethyl)-6-methyl-N,N-diphenylthieno[2,3-b]pyridine-2-carboxamide | C23H21N3O2S

3-Amino-4-(methoxymethyl)-6-methyl-N,N-diphenylthieno[2,3-b]pyridine-2-carboxamide

  • Molecular FormulaC23H21N3O2S
  • Average mass403.497 Da
  • Monoisotopic mass403.135437 Da
  • ChemSpider ID895966

More details:

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

3-Amino-4-(methoxymethyl)-6-methyl-N,N-diphenylthieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-4-(methoxymethyl)-6-methyl-N,N-diphenylthieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-4-(méthoxyméthyl)-6-méthyl-N,N-diphénylthiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-4-(methoxymethyl)-6-methyl-N,N-diphenyl- [ACD/Index Name]
[3-amino-4-(methoxymethyl)-6-methylthiopheno[2,3-b]pyridin-2-yl]-N,N-dibenzamide
3-Amino-4-methoxymethyl-6-methyl-thieno[2,3-b]pyridine-2-carboxylic acid diphenylamide
443332-83-0 [RN]
AC1LKHT9
AGN-PC-0JZRBV
HMS621M18
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2524/0107278 [DBID]
AG-205/40650166 [DBID]
ChemDiv1_012250 [DBID]
EU-0052738 [DBID]
ZINC00717105 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 599.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.3±30.1 °C
    Index of Refraction: 1.707
    Molar Refractivity: 120.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 238.23
    ACD/KOC (pH 5.5): 1235.64
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 786.70
    ACD/KOC (pH 7.4): 4080.53
    Polar Surface Area: 97 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 308.0±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-013  (Modified Grain method)
    Subcooled liquid VP: 1.08E-010 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):  5.871
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.930E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -16.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4953
   Biowin2 (Non-Linear Model)     :   0.2331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0788  (months      )
   Biowin4 (Primary Survey Model) :   3.2941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4413
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3389
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (Koawin est  ): 19.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  3.94E+006 
   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 = 231.4960 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 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    :  7.541E+004
      Log Koc:  4.877 

 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 = 1.731 (BCF = 53.77)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.346E+014  hours   (2.227E+013 days)
    Half-Life from Model Lake : 5.832E+015  hours   (2.43E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       1.57e-007       1.11         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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