ChemSpider 2D Image | 2-[(4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]-N,N-dimethylacetamide | C16H19NO4

2-[(4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]-N,N-dimethylacetamide

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID1116218

More details:

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

2-[(4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]-N,N-dimethylacetamid [German] [ACD/IUPAC Name]
2-[(4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]-N,N-dimethylacetamide [ACD/IUPAC Name]
2-[(4-Éthyl-7-méthyl-2-oxo-2H-chromén-5-yl)oxy]-N,N-diméthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4-ethyl-7-methyl-2-oxo-2H-1-benzopyran-5-yl)oxy]-N,N-dimethyl- [ACD/Index Name]
2-(4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yloxy)-N,N-dimethyl-acetamide
2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N,N-dimethylacetamide
2-(4-ethyl-7-methyl-2-oxochromen-5-yloxy)-N,N-dimethylacetamide

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

ZINC01164403 [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: 491.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 250.8±28.7 °C
Index of Refraction: 1.547
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.57
ACD/KOC (pH 5.5): 383.53
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.57
ACD/KOC (pH 7.4): 383.54
Polar Surface Area: 56 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 246.8±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 6.13E-007 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):  363.9
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.873E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -9.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1807
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8733  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6811
   Biowin6 (MITI Non-Linear Model):   0.5796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2048
 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):  8.17E-005 Pa (6.13E-007 mm Hg)
  Log Koa (Koawin est  ): 11.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0367 
       Octanol/air (Koa) model:  0.0889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.57 
       Mackay model           :  0.746 
       Octanol/air (Koa) model:  0.877 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.4732 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  768
      Log Koc:  2.885 

 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 = 0.734 (BCF = 5.416)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.037E+008  hours   (8.486E+006 days)
    Half-Life from Model Lake : 2.222E+009  hours   (9.257E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.000134        1.1          1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

Click to predict properties on the Chemicalize site


Advertisement