ChemSpider 2D Image | 3-Amino-N-mesityl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide | C23H25N3O2S

3-Amino-N-mesityl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

  • Molecular FormulaC23H25N3O2S
  • Average mass407.529 Da
  • Monoisotopic mass407.166748 Da
  • ChemSpider ID1163729

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

3-Amino-N-mesityl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]chinolin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N-mésityl-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydrothiéno[2,3-b]quinoléine-2-carboxamide [French] [ACD/IUPAC Name]
3-Amino-N-mesityl-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-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
3-amino-5-keto-N-mesityl-7,7-dimethyl-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
3-Amino-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-thieno[2,3-b]quinoline-2-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
3-Amino-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-thieno[2,3-b]quinoline-2-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
3-amino-7,7-dimethyl-5-oxo-N-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
3-amino-7,7-dimethyl-5-oxo-N-(2,4,6-trimethylphenyl)-5H,6H,7H,8H-thieno[2,3-b]quinoline-2-carboxamide
3-amino-7,7-dimethyl-5-oxo-N-(2,4,6-trimethylphenyl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000555478 [DBID]
SMR000147195 [DBID]
ZINC01261329 [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: 544.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 282.9±30.1 °C
    Index of Refraction: 1.680
    Molar Refractivity: 120.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.25
    ACD/LogD (pH 5.5): 4.63
    ACD/BCF (pH 5.5): 1938.54
    ACD/KOC (pH 5.5): 7833.37
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1951.17
    ACD/KOC (pH 7.4): 7884.40
    Polar Surface Area: 113 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 318.0±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-013  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  4.904
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1801 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 :   8.73E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -16.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9044
   Biowin2 (Non-Linear Model)     :   0.6406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8097  (months      )
   Biowin4 (Primary Survey Model) :   3.1272  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0323
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0595
 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):  7.11E-009 Pa (5.33E-011 mm Hg)
  Log Koa (Koawin est  ): 19.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  422 
       Octanol/air (Koa) model:  1.14E+007 
   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 = 183.6510 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 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    :  4.495E+004
      Log Koc:  4.653 

 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 = 1.778 (BCF = 60.03)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+015  hours   (5.641E+013 days)
    Half-Life from Model Lake : 1.477E+016  hours   (6.154E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       1.3e-007        1.27         1000       
   Water     9.86            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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