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Search term: MF = 'C_{20}H_{19}NO_{7}'
ChemSpider 2D Image | 2-[(2-Oxo-2H-chromen-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamide | C20H19NO7

2-[(2-Oxo-2H-chromen-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamide

  • Molecular FormulaC20H19NO7
  • Average mass385.367 Da
  • Monoisotopic mass385.116150 Da
  • ChemSpider ID1939341

More details:

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

2-[(2-Oxo-2H-chromen-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(2-Oxo-2H-chromen-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(2-Oxo-2H-chromén-7-yl)oxy]-N-(3,4,5-triméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
2-((2-oxo-2H-chromen-7-yl)oxy)-N-(3,4,5-trimethoxyphenyl)acetamide
2-(2-Oxo-2H-chromen-7-yloxy)-N-(3,4,5-trimethoxy-phenyl)-acetamide
2-(2-oxochromen-7-yl)oxy-N-(3,4,5-trimethoxyphenyl)acetamide
903851-56-9 [RN]
AC1M9JY4
AGN-PC-0KIPIT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03493707 [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: 632.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.4±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 100.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.45
    ACD/KOC (pH 5.5): 429.35
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.45
    ACD/KOC (pH 7.4): 429.33
    Polar Surface Area: 92 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 290.6±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-013  (Modified Grain method)
    Subcooled liquid VP: 2.4E-010 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):  1400
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.097E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -12.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9968
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9477  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7212
   Biowin6 (MITI Non-Linear Model):   0.3691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0543
 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):  3.2E-008 Pa (2.4E-010 mm Hg)
  Log Koa (Koawin est  ): 13.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.8 
       Octanol/air (Koa) model:  6.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 441.1047 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.459 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
      Half-Life =     0.236 Days (at 7E11 mol/cm3)
      Half-Life =      5.659 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    :  142.7
      Log Koc:  2.154 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.105E+011  hours   (1.71E+010 days)
    Half-Life from Model Lake : 4.478E+012  hours   (1.866E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000237        0.528        1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 997 hr

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