ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide | C22H23NO6

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

  • Molecular FormulaC22H23NO6
  • Average mass397.421 Da
  • Monoisotopic mass397.152527 Da
  • ChemSpider ID4857694

More details:






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

2H-1-Benzopyran-3-acetamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-7-hydroxy-4-methyl-2-oxo- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2-(7-hydroxy-4-méthyl-2-oxo-2H-chromén-3-yl)acétamide [French] [ACD/IUPAC Name]
853897-39-9 [RN]
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide

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

ZINC04088660 [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: 669.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.9±3.0 kJ/mol
    Flash Point: 358.6±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 106.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 101.90
    ACD/KOC (pH 5.5): 951.82
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 77.33
    ACD/KOC (pH 7.4): 722.33
    Polar Surface Area: 94 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 316.7±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) =  2.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  616.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  267.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.28E-015  (Modified Grain method)
        Subcooled liquid VP: 1.95E-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):  99.12
           log Kow used: 2.44 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  64.874 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.22E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.258E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.44  (KowWin est)
      Log Kaw used:  -17.042  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.482
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3770
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2722  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8341  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5485
       Biowin6 (MITI Non-Linear Model):   0.2752
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0043
     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):  2.6E-010 Pa (1.95E-012 mm Hg)
      Log Koa (Koawin est  ): 19.482
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.15E+004 
           Octanol/air (Koa) model:  7.45E+006 
       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 = 131.0304 E-12 cm3/molecule-sec
          Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.980 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
       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    :  3.13E+004
          Log Koc:  4.496 
    
     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 = 1.181 (BCF = 15.16)
           log Kow used: 2.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.258E+015  hours   (2.191E+014 days)
        Half-Life from Model Lake : 5.736E+016  hours   (2.39E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.94  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.84  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       1.58e-006       0.268        1000       
       Water     16.6            900          1000       
       Soil      83.2            1.8e+003     1000       
       Sediment  0.123           8.1e+003     0          
         Persistence Time: 1.63e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement