ChemSpider 2D Image | N-[2-(Diethylamino)ethyl]-2-oxo-2H-chromene-3-carboxamide | C16H20N2O3

N-[2-(Diethylamino)ethyl]-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC16H20N2O3
  • Average mass288.342 Da
  • Monoisotopic mass288.147400 Da
  • ChemSpider ID1481575

More details:






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

2H-1-Benzopyran-3-carboxamide, N-[2-(diethylamino)ethyl]-2-oxo- [ACD/Index Name]
N-[2-(Diethylamino)ethyl]-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
N-[2-(Diethylamino)ethyl]-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
N-[2-(Diéthylamino)éthyl]-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
2-Oxo-2H-chromene-3-carboxylic acid (2-diethylamino-ethyl)-amide
326886-61-7 [RN]
C16H20N2O3
N-(2-(diethylamino)ethyl)-2-oxo-2H-chromene-3-carboxamide
N-[2-(diethylamino)ethyl](2-oxochromen-3-yl)carboxamide
N-[2-(diethylamino)ethyl]-2-oxochromene-3-carboxamide

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

BAS 01860797 [DBID]
EU-0069808 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 512.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.5±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.11
Polar Surface Area: 59 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 244.9±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-010  (Modified Grain method)
    Subcooled liquid VP: 6.23E-008 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):  3484
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.222E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -13.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7893
   Biowin2 (Non-Linear Model)     :   0.9696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4774
   Biowin6 (MITI Non-Linear Model):   0.2611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1452
 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):  8.31E-006 Pa (6.23E-008 mm Hg)
  Log Koa (Koawin est  ): 13.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  18.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1370 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 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): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2536
      Log Koc:  3.404 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.883E+011  hours   (2.451E+010 days)
    Half-Life from Model Lake : 6.418E+012  hours   (2.674E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.6e-007        1.88         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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