ChemSpider 2D Image | 2-Amino-4-{3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl}-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile | C24H18F2N2O5

2-Amino-4-{3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl}-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile

  • Molecular FormulaC24H18F2N2O5
  • Average mass452.407 Da
  • Monoisotopic mass452.118378 Da
  • ChemSpider ID2379223

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2-Amino-4-{3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl}-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-{3-[(2,4-difluorophénoxy)méthyl]-4-méthoxyphényl}-7-méthyl-5-oxo-4H,5H-pyrano[4,3-b]pyrane-3-carbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-{3-[(2,4-difluorphenoxy)methyl]-4-methoxyphenyl}-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitril [German] [ACD/IUPAC Name]
4H,5H-Pyrano[4,3-b]pyran-3-carbonitrile, 2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-7-methyl-5-oxo- [ACD/Index Name]
2-AMINO-4-(3-((2,4-DIFLUOROPHENOXY)METHYL)-4-METHOXYPHENYL)-7-METHYL-5-OXO-4H,5H-PYRANO(4,3-B)PYRAN-3-CARBONITRILE
2-Amino-4-[3-(2,4-difluoro-phenoxymethyl)-4-methoxy-phenyl]-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
2-amino-4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
2-amino-4-{3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl}-7-methyl-5-oxo-4H,5H-pyrano[3,2-c]pyran-3-carbonitrile
2-amino-4-{3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl}-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
329737-37-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12096143 [DBID]
BAS 01108408 [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: 697.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.1±3.0 kJ/mol
    Flash Point: 375.5±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 112.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 134.59
    ACD/KOC (pH 5.5): 1162.02
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 134.94
    ACD/KOC (pH 7.4): 1165.09
    Polar Surface Area: 104 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 60.9±5.0 dyne/cm
    Molar Volume: 314.4±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-013  (Modified Grain method)
    Subcooled liquid VP: 7.04E-011 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):  33.71
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.32 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 :   7.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.391E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -11.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4817
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2680  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2324
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3901
 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):  9.39E-009 Pa (7.04E-011 mm Hg)
  Log Koa (Koawin est  ): 14.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  320 
       Octanol/air (Koa) model:  50.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.0862 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.124E+004
      Log Koc:  4.327 

 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 = 1.440 (BCF = 27.53)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+010  hours   (7.197E+008 days)
    Half-Life from Model Lake : 1.884E+011  hours   (7.851E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.00254         0.52         1000       
   Water     9.77            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  0.161           3.89e+004    0          
     Persistence Time: 4.55e+003 hr

    Click to predict properties on the Chemicalize site


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