ChemSpider 2D Image | 3-(2-Ethoxyphenoxy)-4-oxo-4H-chromen-7-yl diethylcarbamate | C22H23NO6

3-(2-Ethoxyphenoxy)-4-oxo-4H-chromen-7-yl diethylcarbamate

  • Molecular FormulaC22H23NO6
  • Average mass397.421 Da
  • Monoisotopic mass397.152527 Da
  • ChemSpider ID889178

More details:

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

3-(2-Ethoxyphenoxy)-4-oxo-4H-chromen-7-yl diethylcarbamate [ACD/IUPAC Name]
3-(2-Ethoxyphenoxy)-4-oxo-4H-chromen-7-yl-diethylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N-diethyl-, 3-(2-ethoxyphenoxy)-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
Diéthylcarbamate de 3-(2-éthoxyphénoxy)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] N,N-diethylcarbamate
[3-(2-ethoxyphenoxy)-4-oxochromen-7-yloxy]-N,N-diethylcarboxamide
3-(2-ethoxyphenoxy)-4-oxo-4H-chromen-7-yl N,N-diethylcarbamate
3-(2-ethoxyphenoxy)-4-oxo-4H-chromen-7-yldiethylcarbamate
637751-10-1 [RN]
AC1LJYSF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42316182 [DBID]
ZINC00703841 [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: 524.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.9±30.1 °C
    Index of Refraction: 1.580
    Molar Refractivity: 106.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 523.84
    ACD/KOC (pH 5.5): 3076.12
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 523.84
    ACD/KOC (pH 7.4): 3076.12
    Polar Surface Area: 74 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 319.5±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-010  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  1.955
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.426E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -10.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5612
   Biowin2 (Non-Linear Model)     :   0.2667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1268  (months      )
   Biowin4 (Primary Survey Model) :   3.5903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2031
   Biowin6 (MITI Non-Linear Model):   0.0386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2936
 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):  4.07E-006 Pa (3.05E-008 mm Hg)
  Log Koa (Koawin est  ): 13.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.738 
       Octanol/air (Koa) model:  18.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.3254 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.860000 E-17 cm3/molecule-sec
      Half-Life =     0.616 Days (at 7E11 mol/cm3)
      Half-Life =     14.787 Hrs
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  651.8
      Log Koc:  2.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.210E-008  L/mol-sec
  Kb Half-Life at pH 8: 6.842E+005  years  
  Kb Half-Life at pH 7: 6.842E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.195 (BCF = 156.7)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.275E+008  hours   (2.615E+007 days)
    Half-Life from Model Lake : 6.846E+009  hours   (2.852E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.000362        1.01         1000       
   Water     8.86            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.47            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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