ChemSpider 2D Image | 2-[4-(4-Methoxy-phenyl)-2-oxo-2H-chromen-7-yloxy]-N,N-dimethyl-acetamide | C20H19NO5

2-[4-(4-Methoxy-phenyl)-2-oxo-2H-chromen-7-yloxy]-N,N-dimethyl-acetamide

  • Molecular FormulaC20H19NO5
  • Average mass353.369 Da
  • Monoisotopic mass353.126312 Da
  • ChemSpider ID915021

More details:






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

2-[4-(4-Methoxy-phenyl)-2-oxo-2H-chromen-7-yloxy]-N,N-dimethyl-acetamide
2-{[4-(4-Methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}-N,N-dimethylacetamid [German] [ACD/IUPAC Name]
2-{[4-(4-Methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}-N,N-dimethylacetamide [ACD/IUPAC Name]
2-{[4-(4-Méthoxyphényl)-2-oxo-2H-chromén-7-yl]oxy}-N,N-diméthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-(4-methoxyphenyl)-2-oxo-2H-1-benzopyran-7-yl]oxy]-N,N-dimethyl- [ACD/Index Name]
2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy-N,N-dimethylacetamide
2-[4-(4-methoxyphenyl)-2-oxochromen-7-yloxy]-N,N-dimethylacetamide
383891-94-9 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD03146346

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

BAS 04198087 [DBID]
ZINC00780104 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 563.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.6±30.1 °C
Index of Refraction: 1.592
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.25
ACD/KOC (pH 5.5): 781.57
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.25
ACD/KOC (pH 7.4): 781.57
Polar Surface Area: 65 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 281.2±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-011  (Modified Grain method)
    Subcooled liquid VP: 8.98E-009 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):  441.9
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.471E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -12.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2275
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9265  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6360
   Biowin6 (MITI Non-Linear Model):   0.4155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1582
 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):  1.2E-006 Pa (8.98E-009 mm Hg)
  Log Koa (Koawin est  ): 13.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  22.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.7007 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.385 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3991
      Log Koc:  3.601 

 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 = 0.316 (BCF = 2.068)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.951E+011  hours   (8.131E+009 days)
    Half-Life from Model Lake : 2.129E+012  hours   (8.87E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       9.9e-006        0.783        1000       
   Water     36.2            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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