ChemSpider 2D Image | 1-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-2-propanyl 4-oxo-4H-chromene-2-carboxylate | C21H17NO7

1-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-2-propanyl 4-oxo-4H-chromene-2-carboxylate

  • Molecular FormulaC21H17NO7
  • Average mass395.362 Da
  • Monoisotopic mass395.100494 Da
  • ChemSpider ID4015362

More details:

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

1-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-2-propanyl 4-oxo-4H-chromene-2-carboxylate [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-2-propanyl-4-oxo-4H-chromen-2-carboxylat [German] [ACD/IUPAC Name]
4H-1-Benzopyran-2-carboxylic acid, 4-oxo-, 2-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-methyl-2-oxoethyl ester [ACD/Index Name]
4-Oxo-4H-chromène-2-carboxylate de 1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-2-propanyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 606.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.4±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.25
ACD/KOC (pH 5.5): 351.05
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.25
ACD/KOC (pH 7.4): 351.05
Polar Surface Area: 100 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 276.0±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-013  (Modified Grain method)
    Subcooled liquid VP: 2.34E-010 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):  20.68
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.083E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -15.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3462
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2146  (months      )
   Biowin4 (Primary Survey Model) :   3.9208  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7626
   Biowin6 (MITI Non-Linear Model):   0.6242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6448
 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):  3.12E-008 Pa (2.34E-010 mm Hg)
  Log Koa (Koawin est  ): 17.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.2 
       Octanol/air (Koa) model:  2.19E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.5735 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  437.2
      Log Koc:  2.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.469E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.952  years  
  Kb Half-Life at pH 7:     149.517  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.443 (BCF = 2.772)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+014  hours   (4.664E+012 days)
    Half-Life from Model Lake : 1.221E+015  hours   (5.088E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       3.75e-007       1.48         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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