ChemSpider 2D Image | 1-(pyridine-3-carbonyl)-3,4-dihydro-2H-quinolin-6-amine | C15H15N3O

1-(pyridine-3-carbonyl)-3,4-dihydro-2H-quinolin-6-amine

  • Molecular FormulaC15H15N3O
  • Average mass253.299 Da
  • Monoisotopic mass253.121506 Da
  • ChemSpider ID17460414

More details:

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

(6-Amino-3,4-dihydro-1(2H)-chinolinyl)(3-pyridinyl)methanon [German] [ACD/IUPAC Name]
(6-Amino-3,4-dihydro-1(2H)-quinoléinyl)(3-pyridinyl)méthanone [French] [ACD/IUPAC Name]
(6-Amino-3,4-dihydro-1(2H)-quinolinyl)(3-pyridinyl)methanone [ACD/IUPAC Name]
(6-amino-3,4-dihydroquinolin-1(2H)-yl)(pyridin-3-yl)methanone
1-(pyridine-3-carbonyl)-1,2,3,4-tetrahydroquinolin-6-amine
1-(pyridine-3-carbonyl)-3,4-dihydro-2H-quinolin-6-amine
927996-15-4 [RN]
Methanone, (6-amino-3,4-dihydro-1(2H)-quinolinyl)-3-pyridinyl- [ACD/Index Name]
(6-amino-3,4-dihydro-2H-quinolin-1-yl)-pyridin-3-ylmethanone
(6-Amino-3,4-dihydro-2H-quinolin-1-yl)-pyridin-3-yl-methanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 506.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.3±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.76
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 5.10
    ACD/KOC (pH 5.5): 107.20
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.89
    ACD/KOC (pH 7.4): 123.79
    Polar Surface Area: 59 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 199.8±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-008  (Modified Grain method)
    Subcooled liquid VP: 1.91E-006 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):  1603
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5269.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -12.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5035
   Biowin2 (Non-Linear Model)     :   0.2963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1612  (months      )
   Biowin4 (Primary Survey Model) :   3.4921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0647
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3984
 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):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 13.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.5358 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2772
      Log Koc:  3.443 

 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 = 0.337 (BCF = 2.175)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+011  hours   (5.191E+009 days)
    Half-Life from Model Lake : 1.359E+012  hours   (5.663E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.13e-007       1.74         1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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