ChemSpider 2D Image | [3-Amino-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl](4-fluorophenyl)methanone | C23H19FN2O2S

[3-Amino-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl](4-fluorophenyl)methanone

  • Molecular FormulaC23H19FN2O2S
  • Average mass406.473 Da
  • Monoisotopic mass406.115112 Da
  • ChemSpider ID1720826

More details:

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

[3-Amino-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydrothieno[2,3-b]chinolin-2-yl](4-fluorphenyl)methanon [German] [ACD/IUPAC Name]
[3-Amino-4-(5-méthyl-2-furyl)-5,6,7,8-tétrahydrothiéno[2,3-b]quinoléin-2-yl](4-fluorophényl)méthanone [French] [ACD/IUPAC Name]
[3-Amino-4-(5-methyl-2-furyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl](4-fluorophenyl)methanone [ACD/IUPAC Name]
Methanone, [3-amino-5,6,7,8-tetrahydro-4-(5-methyl-2-furanyl)thieno[2,3-b]quinolin-2-yl](4-fluorophenyl)- [ACD/Index Name]
[3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl](4-fluorophenyl)methanone
[3-amino-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-(4-fluorophenyl)methanone
[3-Amino-4-(5-methyl-furan-2-yl)-5,6,7,8-tetrahydro-thieno[2,3-b]quinolin-2-yl]-(4-fluoro-phenyl)-methanone
361154-00-9 [RN]
AC1M461G
AGN-PC-0KEJ0C
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0095745 [DBID]
ZINC03014121 [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: 650.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 347.0±31.5 °C
    Index of Refraction: 1.672
    Molar Refractivity: 113.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.76
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 964.11
    ACD/KOC (pH 5.5): 2726.52
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6352.52
    ACD/KOC (pH 7.4): 17965.07
    Polar Surface Area: 97 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 302.0±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-012  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  0.01918
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.298E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -12.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3189
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5120  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9386  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5009
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2616
 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):  6.15E-008 Pa (4.61E-010 mm Hg)
  Log Koa (Koawin est  ): 18.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.8 
       Octanol/air (Koa) model:  1.51E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.7354 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.218 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    :  6.807E+006
      Log Koc:  6.833 

 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 = 3.115 (BCF = 1304)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.653E+011  hours   (1.105E+010 days)
    Half-Life from Model Lake : 2.894E+012  hours   (1.206E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       1.45e-005       0.874        1000       
   Water     1.14            4.32e+003    1000       
   Soil      59.9            8.64e+003    1000       
   Sediment  38.9            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

    Click to predict properties on the Chemicalize site


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