ChemSpider 2D Image | 7-diethylamino-2-oxo-chromene-3-carboxamide | C14H16N2O3

7-diethylamino-2-oxo-chromene-3-carboxamide

  • Molecular FormulaC14H16N2O3
  • Average mass260.288 Da
  • Monoisotopic mass260.116089 Da
  • ChemSpider ID722490

More details:

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

2H-1-Benzopyran-3-carboxamide, 7-(diethylamino)-2-oxo- [ACD/Index Name]
7-(Diethylamino)-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
7-(Diethylamino)-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
7-(Diéthylamino)-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
7-diethylamino-2-oxo-chromene-3-carboxamide
21260-38-8 [RN]
7-(diethylamino)-2-oxochromene-3-carboxamide
7-Diethylamino-2-oxo-2H-chromene-3-carboxylic acid amide

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

BAS 01020485 [DBID]
MLS000526275 [DBID]
SMR000116749 [DBID]
ZINC00347561 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 538.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.4±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 71.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.26
    ACD/KOC (pH 5.5): 184.11
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.28
    ACD/KOC (pH 7.4): 184.51
    Polar Surface Area: 73 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 204.5±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-009  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  4892
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.100E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -12.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8027
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4538
   Biowin6 (MITI Non-Linear Model):   0.2298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1018
 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):  2.57E-005 Pa (1.93E-007 mm Hg)
  Log Koa (Koawin est  ): 12.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.808 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.4541 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 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): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  197.9
      Log Koc:  2.296 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.079E+010  hours   (2.116E+009 days)
    Half-Life from Model Lake :  5.54E+011  hours   (2.308E+010 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       1.74e-006       1.34         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

    Click to predict properties on the Chemicalize site


    Advertisement