ChemSpider 2D Image | N-[2-({[(3,4,8,8-Tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}amino)ethyl]isonicotinamide | C26H29N3O6

N-[2-({[(3,4,8,8-Tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}amino)ethyl]isonicotinamide

  • Molecular FormulaC26H29N3O6
  • Average mass479.525 Da
  • Monoisotopic mass479.205627 Da
  • ChemSpider ID17474741

More details:

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

4-Pyridinecarboxamide, N-[2-[[2-[(9,10-dihydro-3,4,8,8-tetramethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-5-yl)oxy]acetyl]amino]ethyl]- [ACD/Index Name]
N-[2-({[(3,4,8,8-Tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}amino)ethyl]isonicotinamid [German] [ACD/IUPAC Name]
N-[2-({[(3,4,8,8-Tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}amino)ethyl]isonicotinamide [ACD/IUPAC Name]
N-[2-({2-[(3,4,8,8-Tétraméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-5-yl)oxy]acétyl}amino)éthyl]isonicotinamide [French] [ACD/IUPAC Name]
957003-93-9 [RN]
AGN-PC-00YROK
MCULE-6330638991
MolPort-005-909-980
N-[2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]ethyl]pyridine-4-carboxamide
STOCK1N-70692
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 806.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 117.2±3.0 kJ/mol
    Flash Point: 441.5±34.3 °C
    Index of Refraction: 1.575
    Molar Refractivity: 127.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 285.41
    ACD/KOC (pH 5.5): 1987.38
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 287.60
    ACD/KOC (pH 7.4): 2002.58
    Polar Surface Area: 116 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 386.8±3.0 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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-018  (Modified Grain method)
    Subcooled liquid VP: 1.3E-014 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):  1.794
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.68 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Methacrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.864E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -17.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0937
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5539  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4621
   Biowin6 (MITI Non-Linear Model):   0.0804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4242
 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):  1.73E-012 Pa (1.3E-014 mm Hg)
  Log Koa (Koawin est  ): 21.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+006 
       Octanol/air (Koa) model:  3.26E+008 
   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 = 269.5871 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.566 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 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    :  4.234E+004
      Log Koc:  4.627 

 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 = 1.763 (BCF = 57.98)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.391E+016  hours   (1.829E+015 days)
    Half-Life from Model Lake :  4.79E+017  hours   (1.996E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       1.03e-005       0.234        1000       
   Water     5.78            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.275           3.89e+004    0          
     Persistence Time: 7e+003 hr

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