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Search term: MF = 'C_{24}H_{23}N_{3}O_{3}S'
ChemSpider 2D Image | 3-Amino-N-(3-methoxyphenyl)-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide | C24H23N3O3S

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

  • Molecular FormulaC24H23N3O3S
  • Average mass433.523 Da
  • Monoisotopic mass433.146027 Da
  • ChemSpider ID2576665

More details:

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

3-Amino-N-(3-methoxyphenyl)-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydrothieno[2,3-b]chinolin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N-(3-méthoxyphényl)-4-(5-méthyl-2-furyl)-5,6,7,8-tétrahydrothiéno[2,3-b]quinoléine-2-carboxamide [French] [ACD/IUPAC Name]
3-Amino-N-(3-methoxyphenyl)-4-(5-methyl-2-furyl)-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-N-(3-methoxyphenyl)-4-(5-methyl-2-furanyl)- [ACD/Index Name]
361154-15-6 [RN]
3-Amino-4-(5-methyl-furan-2-yl)-5,6,7,8-tetrahydro-thieno[2,3-b]quinoline-2-carboxylic acid (3-methoxy-phenyl)-amide
3-amino-N-(3-methoxyphenyl)-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
3-amino-N-(3-methoxyphenyl)-4-(5-methylfuran-2-yl)-5H,6H,7H,8H-thieno[2,3-b]quinoline-2-carboxamide
AC1MNL62
AGN-PC-0KSJHI
More...

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

AE-848/40773462 [DBID]
CDS1_002342 [DBID]
ChemDiv1_015078 [DBID]
DivK1c_003382 [DBID]
ZINC08400595 [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: 605.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 320.1±31.5 °C
    Index of Refraction: 1.699
    Molar Refractivity: 124.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.58
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 594.04
    ACD/KOC (pH 5.5): 1935.80
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3861.59
    ACD/KOC (pH 7.4): 12583.72
    Polar Surface Area: 119 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 322.6±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-015  (Modified Grain method)
    Subcooled liquid VP: 1.1E-012 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):  0.02196
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.117E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -17.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8135
   Biowin2 (Non-Linear Model)     :   0.8343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7693  (months      )
   Biowin4 (Primary Survey Model) :   3.1908  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3942
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3391
 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):  1.47E-010 Pa (1.1E-012 mm Hg)
  Log Koa (Koawin est  ): 23.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+004 
       Octanol/air (Koa) model:  2.55E+010 
   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 = 406.0893 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.964 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.008E+006
      Log Koc:  6.003 

 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 = 3.750 (BCF = 5621)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.585E+015  hours   (3.577E+014 days)
    Half-Life from Model Lake : 9.365E+016  hours   (3.902E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       6.93e-007       0.632        1000       
   Water     3.01            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  42.6            1.3e+004     0          
     Persistence Time: 4.83e+003 hr

    Click to predict properties on the Chemicalize site


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