ChemSpider 2D Image | MFCD01994727 | C22H19N3OS

MFCD01994727

  • Molecular FormulaC22H19N3OS
  • Average mass373.471 Da
  • Monoisotopic mass373.124878 Da
  • ChemSpider ID1109734

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

3-AMINO-N-(2-NAPHTHYL)-5,6,7,8-TETRAHYDROTHIENO(2,3-B)QUINOLINE-2-CARBOXAMIDE
3-Amino-N-(2-naphthyl)-5,6,7,8-tetrahydrothieno[2,3-b]chinolin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N-(2-naphthyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide [ACD/IUPAC Name]
3-Amino-N-(2-naphtyl)-5,6,7,8-tétrahydrothiéno[2,3-b]quinoléine-2-carboxamide [French] [ACD/IUPAC Name]
400864-36-0 [RN]
MFCD01994727
Thieno[2,3-b]quinoline-2-carboxamide, 3-amino-5,6,7,8-tetrahydro-N-2-naphthalenyl- [ACD/Index Name]
3-amino-N-(naphthalen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
3-amino-N-(naphthalen-2-yl)-5H,6H,7H,8H-thieno[2,3-b]quinoline-2-carboxamide
3-amino-N-2-naphthyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_008533 [DBID]
EU-0042952 [DBID]
ZINC01154347 [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: 570.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 298.9±30.1 °C
    Index of Refraction: 1.793
    Molar Refractivity: 114.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 667.79
    ACD/KOC (pH 5.5): 2324.57
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3140.37
    ACD/KOC (pH 7.4): 10931.63
    Polar Surface Area: 96 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 72.8±3.0 dyne/cm
    Molar Volume: 268.3±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-014  (Modified Grain method)
    Subcooled liquid VP: 1.46E-011 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):  0.01272
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -15.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6555
   Biowin2 (Non-Linear Model)     :   0.4119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0350  (months      )
   Biowin4 (Primary Survey Model) :   3.2689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4362
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2567
 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):  1.95E-009 Pa (1.46E-011 mm Hg)
  Log Koa (Koawin est  ): 21.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+003 
       Octanol/air (Koa) model:  3.36E+008 
   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 = 205.1237 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 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    :  2.722E+006
      Log Koc:  6.435 

 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 = 3.299 (BCF = 1989)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.085E+014  hours   (1.702E+013 days)
    Half-Life from Model Lake : 4.456E+015  hours   (1.857E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       1.17e-006       1.25         1000       
   Water     5.38            1.44e+003    1000       
   Soil      70              2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 3.76e+003 hr

    Click to predict properties on the Chemicalize site


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