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Search term: MF = 'C_{19}H_{19}N_{3}OS'
ChemSpider 2D Image | MFCD02028980 | C19H19N3OS

MFCD02028980

  • Molecular FormulaC19H19N3OS
  • Average mass337.439 Da
  • Monoisotopic mass337.124878 Da
  • ChemSpider ID733002

More details:

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

354793-63-8 [RN]
3-Amino-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]chinolin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N-(3-méthylphényl)-5,6,7,8-tétrahydrothiéno[2,3-b]quinoléine-2-carboxamide [French] [ACD/IUPAC Name]
3-Amino-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide [ACD/IUPAC Name]
MFCD02028980
Thieno[2,3-b]quinoline-2-carboxamide, 3-amino-5,6,7,8-tetrahydro-N-(3-methylphenyl)- [ACD/Index Name]
3-AMINO-N-(3-ME-PHENYL)-5,6,7,8-TETRAHYDROTHIENO(2,3-B)QUINOLINE-2-CARBOXAMIDE
3-AMINO-N-(3-METHYLPHENYL)-5,6,7,8-TETRAHYDROTHIENO(2,3-B)QUINOLINE-2-CARBOXAMIDE
3-Amino-N-(m-tolyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
AC1LHJNQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-919/14791021 [DBID]
ZINC00367163 [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: 500.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.3±30.1 °C
    Index of Refraction: 1.740
    Molar Refractivity: 101.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 249.08
    ACD/KOC (pH 5.5): 1264.08
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 848.22
    ACD/KOC (pH 7.4): 4304.73
    Polar Surface Area: 96 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 67.4±3.0 dyne/cm
    Molar Volume: 250.5±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-012  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  0.9324
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -14.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7273
   Biowin2 (Non-Linear Model)     :   0.6754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0398  (months      )
   Biowin4 (Primary Survey Model) :   3.2523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3122
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3421
 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):  6.87E-008 Pa (5.15E-010 mm Hg)
  Log Koa (Koawin est  ): 19.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.7 
       Octanol/air (Koa) model:  6.97E+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 = 237.6743 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 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    :  6.635E+004
      Log Koc:  4.822 

 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 = 2.815 (BCF = 652.5)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.436E+013  hours   (1.432E+012 days)
    Half-Life from Model Lake : 3.748E+014  hours   (1.562E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       3.86e-007       1.08         1000       
   Water     7.54            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  8.55            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


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