ChemSpider 2D Image | 2-(4-{2-[2-(4-Methoxyphenyl)ethyl]-3,9-dioxo-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl}phenoxy)acetamide | C28H24N2O6

2-(4-{2-[2-(4-Methoxyphenyl)ethyl]-3,9-dioxo-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl}phenoxy)acetamide

  • Molecular FormulaC28H24N2O6
  • Average mass484.500 Da
  • Monoisotopic mass484.163422 Da
  • ChemSpider ID2938191

More details:

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

2-(4-{2-[2-(4-Methoxyphenyl)ethyl]-3,9-dioxo-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl}phenoxy)acetamid [German] [ACD/IUPAC Name]
2-(4-{2-[2-(4-Methoxyphenyl)ethyl]-3,9-dioxo-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl}phenoxy)acetamide [ACD/IUPAC Name]
2-(4-{2-[2-(4-Méthoxyphényl)éthyl]-3,9-dioxo-1,2,3,9-tétrahydrochroméno[2,3-c]pyrrol-1-yl}phénoxy)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[4-[1,2,3,9-tetrahydro-2-[2-(4-methoxyphenyl)ethyl]-3,9-dioxo[1]benzopyrano[2,3-c]pyrrol-1-yl]phenoxy]- [ACD/Index Name]
2-(4-{2-[2-(4-Methoxy-phenyl)-ethyl]-3,9-dioxo-1,2,3,9-tetrahydro-4-oxa-2-aza-cyclopenta[b]naphthalen-1-yl}-phenoxy)-acetamide
2-(4-{2-[2-(4-methoxyphenyl)ethyl]-3,9-dioxochromeno[2,3-c]3-pyrrolinyl}phenoxy)acetamide
2-[4-[2-[2-(4-methoxyphenyl)ethyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide
842955-47-9 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 772.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 112.5±3.0 kJ/mol
    Flash Point: 421.1±32.9 °C
    Index of Refraction: 1.682
    Molar Refractivity: 130.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 75.78
    ACD/KOC (pH 5.5): 770.93
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 75.78
    ACD/KOC (pH 7.4): 770.93
    Polar Surface Area: 108 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 69.7±5.0 dyne/cm
    Molar Volume: 345.5±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-017  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  2.918
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40677 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.069E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -17.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3944
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7484  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3598
   Biowin6 (MITI Non-Linear Model):   0.0809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4190
 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):  5.81E-012 Pa (4.36E-014 mm Hg)
  Log Koa (Koawin est  ): 20.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16E+005 
       Octanol/air (Koa) model:  6.92E+007 
   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 = 118.2062 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.086 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   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    :  3.167E+005
      Log Koc:  5.501 

 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 = 0.704 (BCF = 5.059)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.825E+016  hours   (7.606E+014 days)
    Half-Life from Model Lake : 1.991E+017  hours   (8.297E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       7.94e-006       1.5          1000       
   Water     7.49            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.168           3.89e+004    0          
     Persistence Time: 6.21e+003 hr

    Click to predict properties on the Chemicalize site


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