ChemSpider 2D Image | 2-[(5-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamide | C22H25NO8

2-[(5-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamide

  • Molecular FormulaC22H25NO8
  • Average mass431.436 Da
  • Monoisotopic mass431.158020 Da
  • ChemSpider ID17472061

More details:

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

2-[(5-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(5-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(5-Hydroxy-2,2-diméthyl-4-oxo-3,4-dihydro-2H-chromén-7-yl)oxy]-N-(3,4,5-triméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(3,4-dihydro-5-hydroxy-2,2-dimethyl-4-oxo-2H-1-benzopyran-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
2-(5-hydroxy-4-keto-2,2-dimethyl-chroman-7-yl)oxy-N-(3,4,5-trimethoxyphenyl)acetamide
2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamide
956947-96-9 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 673.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.5±3.0 kJ/mol
    Flash Point: 361.1±31.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 111.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 246.69
    ACD/KOC (pH 5.5): 1785.94
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 108.13
    ACD/KOC (pH 7.4): 782.81
    Polar Surface Area: 113 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 334.1±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-015  (Modified Grain method)
    Subcooled liquid VP: 2.95E-012 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):  14.94
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.686E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -16.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3506
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7227  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8850
   Biowin6 (MITI Non-Linear Model):   0.6305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3607
 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):  3.93E-010 Pa (2.95E-012 mm Hg)
  Log Koa (Koawin est  ): 19.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+003 
       Octanol/air (Koa) model:  2.02E+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 = 210.3056 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.996E+004
      Log Koc:  4.300 

 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 = 0.891 (BCF = 7.772)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.835E+015  hours   (1.181E+014 days)
    Half-Life from Model Lake : 3.093E+016  hours   (1.289E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       4.64e-007       1.22         1000       
   Water     5.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.255           3.89e+004    0          
     Persistence Time: 6.92e+003 hr

    Click to predict properties on the Chemicalize site


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