Found 4515 results

Search term: MF = 'C_{24}H_{23}N_{3}O_{3}S'
ChemSpider 2D Image | 3-Amino-6-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide | C24H23N3O3S

3-Amino-6-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide

  • Molecular FormulaC24H23N3O3S
  • Average mass433.523 Da
  • Monoisotopic mass433.146027 Da
  • ChemSpider ID867672

More details:

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

3-Amino-6-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-6-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-6-(3,4-diméthoxyphényl)-N-(2-phényléthyl)thiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-6-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)- [ACD/Index Name]
625369-98-4 [RN]
AC1LJOJ7
AGN-PC-0JZ8HY
CHEMBL587519
GNF-PF-2010
MolPort-000-923-565
More...

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

AM-807/13615069 [DBID]
BAS 06901036 [DBID]
ZINC00661375 [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: 689.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.0±3.0 kJ/mol
    Flash Point: 370.7±31.5 °C
    Index of Refraction: 1.661
    Molar Refractivity: 125.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 482.41
    ACD/KOC (pH 5.5): 2810.78
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 537.67
    ACD/KOC (pH 7.4): 3132.75
    Polar Surface Area: 115 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 339.4±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-016  (Modified Grain method)
    Subcooled liquid VP: 9.41E-013 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):  0.9473
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.937E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -18.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9641
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8829  (months      )
   Biowin4 (Primary Survey Model) :   3.4099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1415
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6446
 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):  1.25E-010 Pa (9.41E-013 mm Hg)
  Log Koa (Koawin est  ): 22.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+004 
       Octanol/air (Koa) model:  1.27E+010 
   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 = 247.2029 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 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    :  1.102E+006
      Log Koc:  6.042 

 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 = 2.276 (BCF = 188.7)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.554E+017  hours   (1.481E+016 days)
    Half-Life from Model Lake : 3.877E+018  hours   (1.615E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       3.3e-008        1.04         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement