ChemSpider 2D Image | 3-Amino-N-(4-fluorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide | C20H18FN3O2S

3-Amino-N-(4-fluorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

  • Molecular FormulaC20H18FN3O2S
  • Average mass383.439 Da
  • Monoisotopic mass383.110382 Da
  • ChemSpider ID1158828

More details:

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

3-Amino-N-(4-fluorophényl)-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydrothiéno[2,3-b]quinoléine-2-carboxamide [French] [ACD/IUPAC Name]
3-Amino-N-(4-fluorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide [ACD/IUPAC Name]
3-Amino-N-(4-fluorphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]chinolin-2-carboxamid [German] [ACD/IUPAC Name]
Thieno[2,3-b]quinoline-2-carboxamide, 3-amino-N-(4-fluorophenyl)-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo- [ACD/Index Name]
3-Amino-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-thieno[2,3-b]quinoline-2-carboxylic acid (4-fluoro-phenyl)-amide
3-amino-N-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
442556-63-0 [RN]

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

EU-0078728 [DBID]
ZINC01244221 [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: 522.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.6±30.1 °C
    Index of Refraction: 1.700
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 356.01
    ACD/KOC (pH 5.5): 2329.69
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 357.53
    ACD/KOC (pH 7.4): 2339.59
    Polar Surface Area: 113 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 273.4±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-012  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  12.9
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.334 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.252E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -16.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0581
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6805  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0134
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1350
 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):  6.69E-008 Pa (5.02E-010 mm Hg)
  Log Koa (Koawin est  ): 19.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.8 
       Octanol/air (Koa) model:  6.3E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.8061 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   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    :  1.644E+004
      Log Koc:  4.216 

 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 = 1.534 (BCF = 34.19)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.512E+015  hours   (6.302E+013 days)
    Half-Life from Model Lake :  1.65E+016  hours   (6.875E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       4.84e-009       1.61         1000       
   Water     7.57            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.166           3.89e+004    0          
     Persistence Time: 6.18e+003 hr

    Click to predict properties on the Chemicalize site


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