ChemSpider 2D Image | 3-Amino-4-ethyl-N-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide | C23H25N3O3S

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

  • Molecular FormulaC23H25N3O3S
  • Average mass423.528 Da
  • Monoisotopic mass423.161652 Da
  • ChemSpider ID852614

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

3-Amino-4-ethyl-N-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]chinolin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-4-éthyl-N-(4-méthoxyphényl)-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydrothiéno[2,3-b]quinoléine-2-carboxamide [French] [ACD/IUPAC Name]
3-Amino-4-ethyl-N-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide [ACD/IUPAC Name]
Thieno[2,3-b]quinoline-2-carboxamide, 3-amino-4-ethyl-5,6,7,8-tetrahydro-N-(4-methoxyphenyl)-7,7-dimethyl-5-oxo- [ACD/Index Name]
3-amino-4-ethyl-N-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5H,6H,7H,8H-thieno[2,3-b]quinoline-2-carboxamide
3-amino-4-ethyl-N-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
670271-35-9 [RN]
AC1LK2AO
AGN-PC-0JYY9S
AKOS000812296
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-750/41790081 [DBID]
ZINC00630186 [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: 584.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.0±30.1 °C
    Index of Refraction: 1.671
    Molar Refractivity: 121.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.81
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 829.54
    ACD/KOC (pH 5.5): 4198.43
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 882.77
    ACD/KOC (pH 7.4): 4467.84
    Polar Surface Area: 123 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 326.0±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-014  (Modified Grain method)
    Subcooled liquid VP: 2.73E-011 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):  1.195
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0134 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 :   7.99E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.817E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -17.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8647
   Biowin2 (Non-Linear Model)     :   0.7043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9407  (months      )
   Biowin4 (Primary Survey Model) :   3.3869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1160
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0167
 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):  3.64E-009 Pa (2.73E-011 mm Hg)
  Log Koa (Koawin est  ): 21.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  824 
       Octanol/air (Koa) model:  4.97E+008 
   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 = 176.8403 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 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    :  2.583E+004
      Log Koc:  4.412 

 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 = 2.241 (BCF = 174.3)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+016  hours   (6.283E+014 days)
    Half-Life from Model Lake : 1.645E+017  hours   (6.855E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       2.27e-008       1.08         1000       
   Water     8.72            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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