ChemSpider 2D Image | 3-Amino-N-(3-chlorophenyl)-4-(2-furyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide | C22H18ClN3O2S

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

  • Molecular FormulaC22H18ClN3O2S
  • Average mass423.915 Da
  • Monoisotopic mass423.080811 Da
  • ChemSpider ID895429

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

3-Amino-N-(3-chlorophényl)-4-(2-furyl)-5,6,7,8-tétrahydrothiéno[2,3-b]quinoléine-2-carboxamide [French] [ACD/IUPAC Name]
3-Amino-N-(3-chlorophenyl)-4-(2-furyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide [ACD/IUPAC Name]
3-Amino-N-(3-chlorphenyl)-4-(2-furyl)-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-(3-chlorophenyl)-4-(2-furanyl)-5,6,7,8-tetrahydro- [ACD/Index Name]
342384-52-5 [RN]
3-Amino-4-furan-2-yl-5,6,7,8-tetrahydro-thieno[2,3-b]quinoline-2-carboxylic acid (3-chloro-phenyl)-amide
3-amino-N-(3-chlorophenyl)-4-(furan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
3-amino-N-(3-chlorophenyl)-4-(furan-2-yl)-5H,6H,7H,8H-thieno[2,3-b]quinoline-2-carboxamide
AC1LKG6N
AGN-PC-0JZQYZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_028559 [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: 600.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 316.8±31.5 °C
    Index of Refraction: 1.734
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.09
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2098.67
    ACD/KOC (pH 5.5): 5688.68
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7678.00
    ACD/KOC (pH 7.4): 20812.04
    Polar Surface Area: 109 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 67.5±3.0 dyne/cm
    Molar Volume: 294.3±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-015  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  0.02443
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.407E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -16.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4490
   Biowin2 (Non-Linear Model)     :   0.0436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7169  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0308  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5883
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5635
 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):  4.05E-010 Pa (3.04E-012 mm Hg)
  Log Koa (Koawin est  ): 21.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E+003 
       Octanol/air (Koa) model:  2.36E+009 
   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 = 284.2165 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.096 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    :  1.416E+006
      Log Koc:  6.151 

 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 = 3.762 (BCF = 5786)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.487E+014  hours   (3.12E+013 days)
    Half-Life from Model Lake : 8.168E+015  hours   (3.403E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       1.07e-006       0.903        1000       
   Water     1.46            4.32e+003    1000       
   Soil      64.2            8.64e+003    1000       
   Sediment  34.4            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

    Click to predict properties on the Chemicalize site


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