ChemSpider 2D Image | 2-Amino-4-(2-chloro-6-fluorophenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile | C17H13ClFN3O2

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

  • Molecular FormulaC17H13ClFN3O2
  • Average mass345.755 Da
  • Monoisotopic mass345.068024 Da
  • ChemSpider ID3728450

More details:






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

2-Amino-4-(2-chlor-6-fluorphenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(2-chloro-6-fluorophenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(2-chloro-6-fluorophényl)-6,7-diméthyl-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-6,7-dimethyl-5-oxo- [ACD/Index Name]
2-amino-4-(2-chloro-6-fluorophenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-Amino-4-(2-chloro-6-fluoro-phenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
2-amino-4-(6-chloro-2-fluorophenyl)-6,7-dimethyl-5-oxo-6-hydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
758702-91-9 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 569.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.3±30.1 °C
    Index of Refraction: 1.656
    Molar Refractivity: 86.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.72
    ACD/KOC (pH 5.5): 214.64
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.76
    ACD/KOC (pH 7.4): 215.38
    Polar Surface Area: 79 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 63.2±5.0 dyne/cm
    Molar Volume: 235.1±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) =  1.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  504.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  214.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.96E-010  (Modified Grain method)
        Subcooled liquid VP: 2.06E-008 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):  168.4
           log Kow used: 1.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.6795e+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 :   1.31E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.295E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.55  (KowWin est)
      Log Kaw used:  -12.271  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.821
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0312
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6259  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.3022  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0380
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8143
     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):  2.75E-006 Pa (2.06E-008 mm Hg)
      Log Koa (Koawin est  ): 13.821
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.09 
           Octanol/air (Koa) model:  16.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.975 
           Mackay model           :  0.989 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 111.1112 E-12 cm3/molecule-sec
          Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.155 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    34.279373 E-17 cm3/molecule-sec
          Half-Life =     0.033 Days (at 7E11 mol/cm3)
          Half-Life =     48.141 Min
       Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3123
          Log Koc:  3.495 
    
     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 = 0.496 (BCF = 3.132)
           log Kow used: 1.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.311E+010  hours   (3.463E+009 days)
        Half-Life from Model Lake : 9.066E+011  hours   (3.778E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.99  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.90  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       5.18e-006       0.596        1000       
       Water     36              4.32e+003    1000       
       Soil      63.9            8.64e+003    1000       
       Sediment  0.0971          3.89e+004    0          
         Persistence Time: 2.13e+003 hr
    
    
    
    
                        

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