ChemSpider 2D Image | 2-Amino-6-methyl-5-oxo-4-phenyl-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile | C20H15N3O2

2-Amino-6-methyl-5-oxo-4-phenyl-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile

  • Molecular FormulaC20H15N3O2
  • Average mass329.352 Da
  • Monoisotopic mass329.116425 Da
  • ChemSpider ID4102053

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

2-Amino-6-methyl-5-oxo-4-phenyl-5,6-dihydro-4H-pyrano[3,2-c]chinolin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-6-méthyl-5-oxo-4-phényl-5,6-dihydro-4H-pyrano[3,2-c]quinoléine-3-carbonitrile [French] [ACD/IUPAC Name]
2-Amino-6-methyl-5-oxo-4-phenyl-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile [ACD/IUPAC Name]
4H-Pyrano[3,2-c]quinoline-3-carbonitrile, 2-amino-5,6-dihydro-6-methyl-5-oxo-4-phenyl- [ACD/Index Name]
(4S)-2-amino-6-methyl-5-oxo-4-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile
119825-10-4 [RN]
2-amino-6-methyl-5-oxo-4-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile
2-amino-6-methyl-5-oxo-4-phenyl-6-hydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
AC1NKWGY
AGN-PC-0K66PJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3640/0154498 [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: 587.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 309.1±30.1 °C
    Index of Refraction: 1.712
    Molar Refractivity: 92.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 126.83
    ACD/KOC (pH 5.5): 1113.41
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 127.27
    ACD/KOC (pH 7.4): 1117.31
    Polar Surface Area: 79 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 71.0±5.0 dyne/cm
    Molar Volume: 236.5±5.0 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):  535.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-011  (Modified Grain method)
    Subcooled liquid VP: 3.41E-009 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):  313.2
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38223 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.016E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -12.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0971
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0300
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6134
 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):  4.55E-007 Pa (3.41E-009 mm Hg)
  Log Koa (Koawin est  ): 14.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6 
       Octanol/air (Koa) model:  25.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.8570 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.444 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.706875 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1778
      Log Koc:  3.250 

 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 = 0.342 (BCF = 2.195)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.016E+011  hours   (8.401E+009 days)
    Half-Life from Model Lake :   2.2E+012  hours   (9.165E+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       2.5e-005        1.18         1000       
   Water     35.6            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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