ChemSpider 2D Image | 3-Amino-4,6-dimethyl-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide | C17H14F3N3O2S

3-Amino-4,6-dimethyl-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide

  • Molecular FormulaC17H14F3N3O2S
  • Average mass381.372 Da
  • Monoisotopic mass381.075867 Da
  • ChemSpider ID1041123

More details:

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

3-Amino-4,6-dimethyl-N-[4-(trifluormethoxy)phenyl]thieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-4,6-dimethyl-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-4,6-diméthyl-N-[4-(trifluorométhoxy)phényl]thiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-4,6-dimethyl-N-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
(3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)-N-[4-(trifluoromethoxy)phenyl]carboxamide
387831-23-4 [RN]
DYSJNONFTZRQIX-UHFFFAOYSA-N
MFCD02950184

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

AM-807/12740252 [DBID]
ZINC01026250 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 438.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 219.0±28.7 °C
    Index of Refraction: 1.660
    Molar Refractivity: 96.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 39.87
    ACD/KOC (pH 5.5): 222.50
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 524.21
    ACD/KOC (pH 7.4): 2925.59
    Polar Surface Area: 105 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 260.3±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  1.046
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.716E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -15.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2632
   Biowin2 (Non-Linear Model)     :   0.0200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4464  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0602  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0821
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0523
 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):  3.16E-007 Pa (2.37E-009 mm Hg)
  Log Koa (Koawin est  ): 19.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49 
       Octanol/air (Koa) model:  5.47E+006 
   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 = 211.5212 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 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    :  2.862E+004
      Log Koc:  4.457 

 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 = 2.529 (BCF = 338.3)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.726E+013  hours   (2.802E+012 days)
    Half-Life from Model Lake : 7.337E+014  hours   (3.057E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       1.61e-008       1.21         1000       
   Water     3.87            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.72            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

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