ChemSpider 2D Image | 2-Amino-6-[3-(diethylamino)propyl]-4-(2-fluorophenyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile | C23H27FN4O2

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

  • Molecular FormulaC23H27FN4O2
  • Average mass410.484 Da
  • Monoisotopic mass410.211792 Da
  • ChemSpider ID3861926

More details:






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

2-Amino-6-[3-(diethylamino)propyl]-4-(2-fluorophenyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [ACD/IUPAC Name]
2-Amino-6-[3-(diéthylamino)propyl]-4-(2-fluorophényl)-7-méthyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
2-Amino-6-[3-(diethylamino)propyl]-4-(2-fluorphenyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
4H-Pyrano[3,2-c]pyridine-3-carbonitrile, 2-amino-6-[3-(diethylamino)propyl]-4-(2-fluorophenyl)-5,6-dihydro-7-methyl-5-oxo- [ACD/Index Name]
2-amino-6-(3-(diethylamino)propyl)-4-(2-fluorophenyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-Amino-6-(3-diethylamino-propyl)-4-(2-fluoro-phenyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-amino-6-[3-(diethylamino)propyl]-4-(2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-amino-6-[3-(diethylamino)propyl]-4-(2-fluorophenyl)-7-methyl-5-oxo-6-hydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
712296-24-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 620.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.2±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 113.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 327.6±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-012  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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):  47.05
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89033 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 :   2.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.560E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -14.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0848
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4346  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0659
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5320
 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):  7.03E-008 Pa (5.27E-010 mm Hg)
  Log Koa (Koawin est  ): 16.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.7 
       Octanol/air (Koa) model:  1.21E+004 
   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 = 211.2409 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   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    :  3.4E+004
      Log Koc:  4.531 

 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 = 0.637 (BCF = 4.339)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.345E+013  hours   (1.81E+012 days)
    Half-Life from Model Lake :  4.74E+014  hours   (1.975E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       4.24e-007       0.0635       1000       
   Water     30.8            4.32e+003    1000       
   Soil      69.2            8.64e+003    1000       
   Sediment  0.0953          3.89e+004    0          
     Persistence Time: 2.42e+003 hr




                    

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