ChemSpider 2D Image | 4-Methyl-2-oxo-2H-chromen-7-yl (2E)-3-(3,4-diethoxyphenyl)acrylate | C23H22O6

4-Methyl-2-oxo-2H-chromen-7-yl (2E)-3-(3,4-diethoxyphenyl)acrylate

  • Molecular FormulaC23H22O6
  • Average mass394.417 Da
  • Monoisotopic mass394.141632 Da
  • ChemSpider ID4608158

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4-Diéthoxyphényl)acrylate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4-diethoxyphenyl)-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester, (2E)- [ACD/Index Name]
4-Methyl-2-oxo-2H-chromen-7-yl (2E)-3-(3,4-diethoxyphenyl)acrylate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-(2E)-3-(3,4-diethoxyphenyl)acrylat [German] [ACD/IUPAC Name]
(E)-4-methyl-2-oxo-2H-chromen-7-yl 3-(3,4-diethoxyphenyl)acrylate
496039-54-4 [RN]
4-methyl-2-oxochromen-7-yl (2E)-3-(3,4-diethoxyphenyl)prop-2-enoate

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

ZINC01780508 [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: 586.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 255.3±30.2 °C
Index of Refraction: 1.593
Molar Refractivity: 109.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1079.56
ACD/KOC (pH 5.5): 5161.75
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1079.56
ACD/KOC (pH 7.4): 5161.75
Polar Surface Area: 71 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 322.6±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-011  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  0.1972
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -9.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1719
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8908  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7846
   Biowin6 (MITI Non-Linear Model):   0.5988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5559
 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):  7.13E-007 Pa (5.35E-009 mm Hg)
  Log Koa (Koawin est  ): 14.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21 
       Octanol/air (Koa) model:  28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0756 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  84.7356 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.564 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.515 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.700000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.871 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.746 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.447E+004
      Log Koc:  4.161 

 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 = 3.110 (BCF = 1288)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.088E+007  hours   (2.537E+006 days)
    Half-Life from Model Lake : 6.641E+008  hours   (2.767E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0163          1.17         1000       
   Water     9.92            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  20.4            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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