ChemSpider 2D Image | 6-Amino-7-(4-chlorophenyl)-3,3-dimethyl-8-oxo-3,4,7,8-tetrahydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | C17H16ClN3O2

6-Amino-7-(4-chlorophenyl)-3,3-dimethyl-8-oxo-3,4,7,8-tetrahydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

  • Molecular FormulaC17H16ClN3O2
  • Average mass329.781 Da
  • Monoisotopic mass329.093109 Da
  • ChemSpider ID6372702

More details:

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

1H-Pyrano[3,4-c]pyridine-5-carbonitrile, 6-amino-7-(4-chlorophenyl)-3,4,7,8-tetrahydro-3,3-dimethyl-8-oxo- [ACD/Index Name]
6-Amino-7-(4-chlorophenyl)-3,3-dimethyl-8-oxo-3,4,7,8-tetrahydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [ACD/IUPAC Name]
6-Amino-7-(4-chlorophényl)-3,3-diméthyl-8-oxo-3,4,7,8-tétrahydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
6-Amino-7-(4-chlorphenyl)-3,3-dimethyl-8-oxo-3,4,7,8-tetrahydro-1H-pyrano[3,4-c]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
6-amino-7-(4-chlorophenyl)-3,3-dimethyl-8-oxo-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
6-Amino-7-(4-chloro-phenyl)-3,3-dimethyl-8-oxo-3,4,7,8-tetrahydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
904005-25-0 [RN]

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

ZINC06755144 [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: 569.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.1±30.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 86.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.81
    ACD/KOC (pH 5.5): 324.55
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.26
    ACD/KOC (pH 7.4): 331.00
    Polar Surface Area: 79 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 63.7±5.0 dyne/cm
    Molar Volume: 237.2±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-010  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  305.5
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9168e+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 :   1.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.693E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -11.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5478
   Biowin2 (Non-Linear Model)     :   0.4020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9308  (months      )
   Biowin4 (Primary Survey Model) :   3.2269  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1110
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3291
 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):  3.47E-006 Pa (2.6E-008 mm Hg)
  Log Koa (Koawin est  ): 12.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5997 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.085 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.711125 E-17 cm3/molecule-sec
      Half-Life =     0.670 Days (at 7E11 mol/cm3)
      Half-Life =     16.074 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.3
      Log Koc:  2.563 

 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 = 0.349 (BCF = 2.233)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.233E+009  hours   (3.014E+008 days)
    Half-Life from Model Lake :  7.89E+010  hours   (3.288E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       6.91e-005       4.46         1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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