ChemSpider 2D Image | 2-Amino-4-(2-chloro-6-fluorophenyl)-7-methyl-6-[3-(4-morpholinyl)propyl]-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile | C23H24ClFN4O3

2-Amino-4-(2-chloro-6-fluorophenyl)-7-methyl-6-[3-(4-morpholinyl)propyl]-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

  • Molecular FormulaC23H24ClFN4O3
  • Average mass458.913 Da
  • Monoisotopic mass458.152100 Da
  • ChemSpider ID4079942

More details:

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

2-Amino-4-(2-chlor-6-fluorphenyl)-7-methyl-6-[3-(4-morpholinyl)propyl]-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(2-chloro-6-fluorophenyl)-7-methyl-6-[3-(4-morpholinyl)propyl]-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(2-chloro-6-fluorophényl)-7-méthyl-6-[3-(4-morpholinyl)propyl]-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
4H-Pyrano[3,2-c]pyridine-3-carbonitrile, 2-amino-4-(2-chloro-6-fluorophenyl)-5,6-dihydro-7-methyl-6-[3-(4-morpholinyl)propyl]-5-oxo- [ACD/Index Name]
2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-6-(3-morpholin-4-ylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-6-[3-(morpholin-4-yl)propyl]-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
882361-15-1 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 674.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.0±3.0 kJ/mol
    Flash Point: 361.6±31.5 °C
    Index of Refraction: 1.643
    Molar Refractivity: 117.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): -0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.67
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 7.14
    ACD/KOC (pH 7.4): 121.31
    Polar Surface Area: 92 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 63.9±5.0 dyne/cm
    Molar Volume: 325.6±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-014  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  97.09
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4173e+005 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 :   7.87E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.467E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -17.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6377
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1123  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8412  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2313
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4690
 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):  4.96E-009 Pa (3.72E-011 mm Hg)
  Log Koa (Koawin est  ): 18.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  605 
       Octanol/air (Koa) model:  7.8E+005 
   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 = 267.4814 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.791 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.726898 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   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    :  6265
      Log Koc:  3.797 

 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 = 0.080 (BCF = 1.201)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+016  hours   (6.64E+014 days)
    Half-Life from Model Lake : 1.739E+017  hours   (7.244E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.76e-008       0.0626       1000       
   Water     47              4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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