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ChemSpider 2D Image | 3-Amino-N-benzyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide | C19H17N3O2S

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

  • Molecular FormulaC19H17N3O2S
  • Average mass351.422 Da
  • Monoisotopic mass351.104156 Da
  • ChemSpider ID1177068

More details:






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

3-Amino-N-benzyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]chinolin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N-benzyl-5-oxo-5,6,7,8-tétrahydrothiéno[2,3-b]quinoléine-2-carboxamide [French] [ACD/IUPAC Name]
3-Amino-N-benzyl-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-5-oxo-N-(phenylmethyl)- [ACD/Index Name]
3-Amino-5-oxo-5,6,7,8-tetrahydro-thieno[2,3-b]quinoline-2-carboxylic acid benzylamide
3-amino-N-benzyl-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide
498537-13-6 [RN]

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

BAS 03428128 [DBID]
MLS000555476 [DBID]
SMR000147193 [DBID]
ZINC01305412 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 664.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 355.7±31.5 °C
    Index of Refraction: 1.719
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 149.74
    ACD/KOC (pH 5.5): 1251.44
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 151.32
    ACD/KOC (pH 7.4): 1264.63
    Polar Surface Area: 113 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 72.0±3.0 dyne/cm
    Molar Volume: 252.9±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) =  1.74
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  568.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  244.59  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.02E-012  (Modified Grain method)
        Subcooled liquid VP: 4.86E-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):  197.8
           log Kow used: 1.74 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  625.95 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 :   1.18E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.722E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.74  (KowWin est)
      Log Kaw used:  -17.317  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.057
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0791
       Biowin2 (Non-Linear Model)     :   0.9595
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3923  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5721  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0049
       Biowin6 (MITI Non-Linear Model):   0.0069
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6463
     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):  6.48E-008 Pa (4.86E-010 mm Hg)
      Log Koa (Koawin est  ): 19.057
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  46.3 
           Octanol/air (Koa) model:  2.8E+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 = 144.7278 E-12 cm3/molecule-sec
          Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.887 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    :  3.542E+004
          Log Koc:  4.549 
    
     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 = 0.641 (BCF = 4.375)
           log Kow used: 1.74 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.301E+015  hours   (3.876E+014 days)
        Half-Life from Model Lake : 1.015E+017  hours   (4.228E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.07  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.97  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       3.74e-009       1.58         1000       
       Water     28.1            900          1000       
       Soil      71.8            1.8e+003     1000       
       Sediment  0.0837          8.1e+003     0          
         Persistence Time: 1.29e+003 hr
    
    
    
    
                        

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