ChemSpider 2D Image | N,N-Diethyl-2-(4-ethyl-2-oxo-2H-chromen-7-yloxy)-acetamide | C17H21NO4

N,N-Diethyl-2-(4-ethyl-2-oxo-2H-chromen-7-yloxy)-acetamide

  • Molecular FormulaC17H21NO4
  • Average mass303.353 Da
  • Monoisotopic mass303.147064 Da
  • ChemSpider ID674042

More details:






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

Acetamide, N,N-diethyl-2-[(4-ethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
N,N-Diethyl-2-(4-ethyl-2-oxo-2H-chromen-7-yloxy)-acetamide
N,N-Diethyl-2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N,N-Diethyl-2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide [ACD/IUPAC Name]
N,N-Diéthyl-2-[(4-éthyl-2-oxo-2H-chromén-7-yl)oxy]acétamide [French] [ACD/IUPAC Name]
N,N-diethyl-2-(4-ethyl-2-oxochromen-7-yloxy)acetamide

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

BAS 03150330 [DBID]
ZINC00253077 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 490.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 250.1±28.7 °C
Index of Refraction: 1.540
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.85
ACD/KOC (pH 5.5): 643.31
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.85
ACD/KOC (pH 7.4): 643.31
Polar Surface Area: 56 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 263.6±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-008  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  706.9
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1881.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.155E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -7.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6401
   Biowin2 (Non-Linear Model)     :   0.8852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8347  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5051
   Biowin6 (MITI Non-Linear Model):   0.2466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2460
 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):  5.41E-005 Pa (4.06E-007 mm Hg)
  Log Koa (Koawin est  ): 9.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  0.000373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.0842 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.726 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  251.7
      Log Koc:  2.401 

 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 = 0.400 (BCF = 2.512)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.355E+006  hours   (9.813E+004 days)
    Half-Life from Model Lake : 2.569E+007  hours   (1.07E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0133          0.723        1000       
   Water     36.2            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 985 hr




                    

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