ChemSpider 2D Image | 5-Acetyl-2-amino-6-methyl-4-phenyl-4H-pyran-3-carbonitrile | C15H14N2O2

5-Acetyl-2-amino-6-methyl-4-phenyl-4H-pyran-3-carbonitrile

  • Molecular FormulaC15H14N2O2
  • Average mass254.284 Da
  • Monoisotopic mass254.105530 Da
  • ChemSpider ID2050125

More details:






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

4H-Pyran-3-carbonitrile, 5-acetyl-2-amino-6-methyl-4-phenyl- [ACD/Index Name]
5-Acetyl-2-amino-6-methyl-4-phenyl-4H-pyran-3-carbonitril [German] [ACD/IUPAC Name]
5-Acetyl-2-amino-6-methyl-4-phenyl-4H-pyran-3-carbonitrile [ACD/IUPAC Name]
5-Acétyl-2-amino-6-méthyl-4-phényl-4H-pyrane-3-carbonitrile [French] [ACD/IUPAC Name]
89809-89-2 [RN]
MFCD00228078 [MDL number]
5-Acetyl-2-amino-6-methyl-4-phenyl-4H-
pyran-3-carbonitrile

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

A0801/0037491 [DBID]
BAS 00702955 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 503.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 258.2±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 70.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.40
    ACD/KOC (pH 5.5): 290.47
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.43
    ACD/KOC (pH 7.4): 291.06
    Polar Surface Area: 76 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 53.3±5.0 dyne/cm
    Molar Volume: 206.4±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) =  1.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  409.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  159.70  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.99E-007  (Modified Grain method)
        Subcooled liquid VP: 4.78E-006 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):  1.645e+004
           log Kow used: 1.03 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  91770 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Allylic/Vinyl Nitriles
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.59E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.048E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.03  (KowWin est)
      Log Kaw used:  -9.187  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.217
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9295
       Biowin2 (Non-Linear Model)     :   0.9746
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4953  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3633  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2119
       Biowin6 (MITI Non-Linear Model):   0.0378
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1352
     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):  0.000637 Pa (4.78E-006 mm Hg)
      Log Koa (Koawin est  ): 10.217
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00471 
           Octanol/air (Koa) model:  0.00405 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.145 
           Mackay model           :  0.274 
           Octanol/air (Koa) model:  0.245 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 137.3639 E-12 cm3/molecule-sec
          Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.934 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    20.020000 E-17 cm3/molecule-sec
          Half-Life =     0.057 Days (at 7E11 mol/cm3)
          Half-Life =      1.374 Hrs
       Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  120.5
          Log Koc:  2.081 
    
     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 = 0.091 (BCF = 1.232)
           log Kow used: 1.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.872E+007  hours   (2.447E+006 days)
        Half-Life from Model Lake : 6.406E+008  hours   (2.669E+007 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       0.000247        0.792        1000       
       Water     40.3            900          1000       
       Soil      59.6            1.8e+003     1000       
       Sediment  0.0857          8.1e+003     0          
         Persistence Time: 1.06e+003 hr
    
    
    
    
                        

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