ChemSpider 2D Image | 3-Amino-6-ethyl-N-(2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide | C21H23N3OS

3-Amino-6-ethyl-N-(2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

  • Molecular FormulaC21H23N3OS
  • Average mass365.492 Da
  • Monoisotopic mass365.156189 Da
  • ChemSpider ID3064974

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

3-Amino-6-ethyl-N-(2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]chinolin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-6-éthyl-N-(2-méthylphényl)-5,6,7,8-tétrahydrothiéno[2,3-b]quinoléine-2-carboxamide [French] [ACD/IUPAC Name]
3-Amino-6-ethyl-N-(2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide [ACD/IUPAC Name]
Thieno[2,3-b]quinoline-2-carboxamide, 3-amino-6-ethyl-5,6,7,8-tetrahydro-N-(2-methylphenyl)- [ACD/Index Name]
(6S)-3-Amino-6-ethyl-N-(2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide [ACD/IUPAC Name]
3-amino-6-ethyl-N-(2-methylphenyl)-5H,6H,7H,8H-thieno[2,3-b]quinoline-2-carboxamide
445268-95-1 [RN]
AC1MYXZJ
AGN-PC-0JZ8NN
AKOS003598309
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/13615844 [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: 510.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 262.7±30.1 °C
    Index of Refraction: 1.692
    Molar Refractivity: 110.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.39
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1360.00
    ACD/KOC (pH 5.5): 4263.79
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4619.16
    ACD/KOC (pH 7.4): 14481.68
    Polar Surface Area: 96 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 60.0±3.0 dyne/cm
    Molar Volume: 288.1±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-013  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  0.32
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.680E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -14.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7140
   Biowin2 (Non-Linear Model)     :   0.5828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9778  (months      )
   Biowin4 (Primary Survey Model) :   3.2119  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3531
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2363
 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):  2.09E-008 Pa (1.57E-010 mm Hg)
  Log Koa (Koawin est  ): 19.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  143 
       Octanol/air (Koa) model:  8.85E+006 
   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 = 223.9938 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 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    :  2.12E+005
      Log Koc:  5.326 

 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 = 3.080 (BCF = 1204)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.028E+013  hours   (8.449E+011 days)
    Half-Life from Model Lake : 2.212E+014  hours   (9.217E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       2.15e-006       1.15         1000       
   Water     6.49            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  16.3            1.3e+004     0          
     Persistence Time: 3.4e+003 hr

    Click to predict properties on the Chemicalize site


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