ChemSpider 2D Image | 2-[(4,8-Dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamide | C22H23NO7

2-[(4,8-Dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamide

  • Molecular FormulaC22H23NO7
  • Average mass413.421 Da
  • Monoisotopic mass413.147461 Da
  • ChemSpider ID6335425

More details:






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

2-[(4,8-Dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4,8-Dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(4,8-Diméthyl-2-oxo-2H-chromén-7-yl)oxy]-N-(3,4,5-triméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4,8-dimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-N-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
2-(4,8-Dimethyl-2-oxo-2H-chromen-7-yloxy)-N-(3,4,5-trimethoxy-phenyl)-acetamide
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3,4,5-trimethoxyphenyl)acetamide
903205-99-2 [RN]
AC1OY1MG
AGN-PC-0M7AZQ
C22H23NO7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06662648 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 634.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.7±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.98
ACD/KOC (pH 5.5): 1045.41
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.97
ACD/KOC (pH 7.4): 1045.37
Polar Surface Area: 92 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 324.8±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  7.586
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.749E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -14.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5174
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0642  (months      )
   Biowin4 (Primary Survey Model) :   3.9256  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8651
   Biowin6 (MITI Non-Linear Model):   0.6310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0328
 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):  6.48E-009 Pa (4.86E-011 mm Hg)
  Log Koa (Koawin est  ): 17.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  463 
       Octanol/air (Koa) model:  6.12E+004 
   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 = 237.4489 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  1.206E+004
      Log Koc:  4.081 

 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 = 1.575 (BCF = 37.54)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.364E+013  hours   (5.682E+011 days)
    Half-Life from Model Lake : 1.488E+014  hours   (6.198E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       1.48e-005       0.704        1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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