ChemSpider 2D Image | Ethyl 3-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-6-propyl-4H-chromene-2-carboxylate | C23H22O7

Ethyl 3-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-6-propyl-4H-chromene-2-carboxylate

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID1390248

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

3-(1,3-Benzodioxol-5-yl)-7-méthoxy-4-oxo-6-propyl-4H-chromène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-1-Benzopyran-2-carboxylic acid, 3-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-6-propyl-, ethyl ester [ACD/Index Name]
Ethyl 3-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-6-propyl-4H-chromene-2-carboxylate [ACD/IUPAC Name]
162665-07-8 [RN]
3-Benzo[1,3]dioxol-5-yl-7-methoxy-4-oxo-6-propyl-4H-chromene-2-carboxylic acid ethyl ester
AC1LWYDO
AGN-PC-0K8XPV
AKOS005177253
C23H22O7
ethyl 3-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-6-propylchromene-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02105979 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 245.8±30.2 °C
Index of Refraction: 1.591
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 840.27
ACD/KOC (pH 5.5): 4314.18
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 840.27
ACD/KOC (pH 7.4): 4314.18
Polar Surface Area: 80 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 315.9±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-011  (Modified Grain method)
    Subcooled liquid VP: 8.39E-009 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):  1.273
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2024 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 :   1.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.774E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -9.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3569
   Biowin2 (Non-Linear Model)     :   0.2733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2015  (months      )
   Biowin4 (Primary Survey Model) :   3.5286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4451
   Biowin6 (MITI Non-Linear Model):   0.0947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3824
 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):  1.12E-006 Pa (8.39E-009 mm Hg)
  Log Koa (Koawin est  ): 12.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68 
       Octanol/air (Koa) model:  2.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 452.0917 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.034 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.060000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.539 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.27
      Log Koc:  1.780 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.450 (BCF = 28.2)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.276E+007  hours   (2.615E+006 days)
    Half-Life from Model Lake : 6.846E+008  hours   (2.853E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.00699         0.505        1000       
   Water     11.1            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  2.47            1.3e+004     0          
     Persistence Time: 2.13e+003 hr




                    

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