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ChemSpider 2D Image | 2-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-methoxybenzyl)acetamide | C22H23NO6

2-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-methoxybenzyl)acetamide

  • Molecular FormulaC22H23NO6
  • Average mass397.421 Da
  • Monoisotopic mass397.152527 Da
  • ChemSpider ID4053856

More details:

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

2-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-methoxybenzyl)acetamid [German] [ACD/IUPAC Name]
2-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-methoxybenzyl)acetamide [ACD/IUPAC Name]
2-(7,8-Diméthoxy-4-méthyl-2-oxo-2H-chromén-3-yl)-N-(4-méthoxybenzyl)acétamide [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetamide, 7,8-dimethoxy-N-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo- [ACD/Index Name]
2-(7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-methoxy-benzyl)-acetamide
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
853898-12-1 [RN]
AB01280980-01
AC1NJAHF
AGN-PC-0LIPO9
More...

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

ZINC04089422 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 647.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 345.1±31.5 °C
    Index of Refraction: 1.568
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 91.16
    ACD/KOC (pH 5.5): 879.94
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.16
    ACD/KOC (pH 7.4): 879.94
    Polar Surface Area: 83 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 325.8±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-013  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  22.72
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.296E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -14.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3384
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2325  (months      )
   Biowin4 (Primary Survey Model) :   3.9401  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6305
   Biowin6 (MITI Non-Linear Model):   0.3672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1019
 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):  1.41E-008 Pa (1.06E-010 mm Hg)
  Log Koa (Koawin est  ): 16.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  212 
       Octanol/air (Koa) model:  2.04E+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 =  95.3894 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.346 Hrs
   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    :  3.348E+004
      Log Koc:  4.525 

 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 = 1.235 (BCF = 17.16)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.227E+013  hours   (5.114E+011 days)
    Half-Life from Model Lake : 1.339E+014  hours   (5.579E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       7.96e-006       0.278        1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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