ChemSpider 2D Image | Methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate | C16H15FN2O4

Methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate

  • Molecular FormulaC16H15FN2O4
  • Average mass318.300 Da
  • Monoisotopic mass318.101593 Da
  • ChemSpider ID2408285

More details:

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

4H-Pyran-3-carboxylic acid, 6-amino-5-cyano-4-(2-fluorophenyl)-2-(methoxymethyl)-, methyl ester [ACD/Index Name]
6-Amino-5-cyano-4-(2-fluorophényl)-2-(méthoxyméthyl)-4H-pyrane-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate [ACD/IUPAC Name]
Methyl-6-amino-5-cyan-4-(2-fluorphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylat [German] [ACD/IUPAC Name]
313379-54-3 [RN]
6-Amino-5-cyano-4-(2-fluoro-phenyl)-2-methoxymethyl-4H-pyran-3-carboxylic acid methyl ester
METHYL-6-AMINO-5-CYANO-4-(2-FLUOROPHENYL)-2-(METHOXYMETHYL)-4H-PYRAN-3-CARBOXYLATE
MFCD00827858 [MDL number]
SS-0812

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

A1330/0060166 [DBID]
BAS 07416348 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 488.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.1±28.7 °C
    Index of Refraction: 1.573
    Molar Refractivity: 78.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.74
    ACD/KOC (pH 5.5): 190.33
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.75
    ACD/KOC (pH 7.4): 190.55
    Polar Surface Area: 95 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 52.9±5.0 dyne/cm
    Molar Volume: 239.4±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  1.141e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -10.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2190
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0789  (months      )
   Biowin4 (Primary Survey Model) :   3.5210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3075
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0745
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 11.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.047 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.79 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.6837 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.571 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.450625 E-17 cm3/molecule-sec
      Half-Life =     0.154 Days (at 7E11 mol/cm3)
      Half-Life =      3.691 Hrs
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.85
      Log Koc:  1.812 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+009  hours   (5.652E+007 days)
    Half-Life from Model Lake :  1.48E+010  hours   (6.166E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.61e-005       1.7          1000       
   Water     45.5            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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