ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide | C24H27NO6

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

  • Molecular FormulaC24H27NO6
  • Average mass425.474 Da
  • Monoisotopic mass425.183838 Da
  • ChemSpider ID4096263

More details:

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

2H-1-Benzopyran-3-propanamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-4-methyl-2-oxo- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-3-(7-méthoxy-4-méthyl-2-oxo-2H-chromén-3-yl)propanamide [French] [ACD/IUPAC Name]
853899-78-2 [RN]
D144-1172
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-propionamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

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

NCGC00116292-01 [DBID]
ZINC04743714 [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: 659.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 352.4±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 249.75
ACD/KOC (pH 5.5): 1810.25
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 249.75
ACD/KOC (pH 7.4): 1810.25
Polar Surface Area: 83 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 358.8±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-014  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  2.203
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -14.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3797
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0957  (months      )
   Biowin4 (Primary Survey Model) :   3.8311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6459
   Biowin6 (MITI Non-Linear Model):   0.3787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0394
 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):  3.51E-009 Pa (2.63E-011 mm Hg)
  Log Koa (Koawin est  ): 17.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  856 
       Octanol/air (Koa) model:  1.1E+005 
   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 = 124.0597 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 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    :  1.115E+005
      Log Koc:  5.047 

 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 = 1.991 (BCF = 97.91)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.189E+012  hours   (2.995E+011 days)
    Half-Life from Model Lake : 7.842E+013  hours   (3.268E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       5.05e-005       0.27         1000       
   Water     9.25            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.776           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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