ChemSpider 2D Image | N3-(3,4-dimethoxyphenethyl)-2-oxo-2H-chromene-3-carboxamide | C20H19NO5

N3-(3,4-dimethoxyphenethyl)-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC20H19NO5
  • Average mass353.369 Da
  • Monoisotopic mass353.126312 Da
  • ChemSpider ID294295

More details:






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

2H-1-Benzopyran-3-carboxamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
N3-(3,4-dimethoxyphenethyl)-2-oxo-2H-chromene-3-carboxamide
2-Oxo-2H-chromene-3-carboxylic acid [2-(3,4-dimethoxy-phenyl)-ethyl]-amide
Coumarin-3-carboxamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-
MFCD00111055
N-[2-(3,4-dimethoxyphenyl)ethyl](2-oxochromen-3-yl)carboxamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxochromene-3-carboxamide

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

BAS 00837947 [DBID]
NSC328114 [DBID]
ZINC00839113 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 615.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 326.0±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 95.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.68
ACD/KOC (pH 5.5): 502.51
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.68
ACD/KOC (pH 7.4): 502.51
Polar Surface Area: 74 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 280.4±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-012  (Modified Grain method)
    Subcooled liquid VP: 8.22E-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):  145.4
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -13.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2821
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8580  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5799
   Biowin6 (MITI Non-Linear Model):   0.3810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2004
 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):  1.1E-007 Pa (8.22E-010 mm Hg)
  Log Koa (Koawin est  ): 15.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.4 
       Octanol/air (Koa) model:  832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.7751 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.788 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6338
      Log Koc:  3.802 

 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 = 0.751 (BCF = 5.634)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.012E+012  hours   (8.384E+010 days)
    Half-Life from Model Lake : 2.195E+013  hours   (9.146E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       9.52e-006       2.81         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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