ChemSpider 2D Image | N-(3,4-Dimethoxyphenyl)-8-ethoxy-2-oxo-2H-chromene-3-carboxamide | C20H19NO6

N-(3,4-Dimethoxyphenyl)-8-ethoxy-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC20H19NO6
  • Average mass369.368 Da
  • Monoisotopic mass369.121246 Da
  • ChemSpider ID1046835

More details:






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

2H-1-Benzopyran-3-carboxamide, N-(3,4-dimethoxyphenyl)-8-ethoxy-2-oxo- [ACD/Index Name]
N-(3,4-Dimethoxyphenyl)-8-ethoxy-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxyphenyl)-8-ethoxy-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
N-(3,4-Diméthoxyphényl)-8-éthoxy-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
774591-29-6 [RN]
8-Ethoxy-2-oxo-2H-chromene-3-carboxylic acid (3,4-dimethoxy-phenyl)-amide
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD06624964
N-(3,4-dimethoxyphenyl)-8-ethoxy-2-oxochromene-3-carboxamide

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

ZINC01055170 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 616.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.9±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.00
ACD/KOC (pH 5.5): 743.20
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 71.98
ACD/KOC (pH 7.4): 742.96
Polar Surface Area: 83 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 282.2±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-012  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  83.36
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.329E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -14.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3518
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9806  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7754
   Biowin6 (MITI Non-Linear Model):   0.5985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1153
 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):  5.35E-008 Pa (4.01E-010 mm Hg)
  Log Koa (Koawin est  ): 16.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.1 
       Octanol/air (Koa) model:  6.67E+003 
   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 = 218.4778 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2442
      Log Koc:  3.388 

 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 = 0.881 (BCF = 7.603)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.114E+013  hours   (4.642E+011 days)
    Half-Life from Model Lake : 1.215E+014  hours   (5.064E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       3.49e-006       1.08         1000       
   Water     22.1            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0907          8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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