ChemSpider 2D Image | Ethyl 7-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]-2-propenoyl}oxy)-2-oxo-2H-chromene-3-carboxylate | C27H28O8

Ethyl 7-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]-2-propenoyl}oxy)-2-oxo-2H-chromene-3-carboxylate

  • Molecular FormulaC27H28O8
  • Average mass480.506 Da
  • Monoisotopic mass480.178406 Da
  • ChemSpider ID12129101

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-1-Benzopyran-3-carboxylic acid, 7-[[(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]-1-oxo-2-propen-1-yl]oxy]-2-oxo-, ethyl ester [ACD/Index Name]
7-({(2E)-3-[3-Méthoxy-4-(pentyloxy)phényl]-2-propenoyl}oxy)-2-oxo-2H-chromène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 7-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]-2-propenoyl}oxy)-2-oxo-2H-chromene-3-carboxylate [ACD/IUPAC Name]
Ethyl 7-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]prop-2-enoyl}oxy)-2-oxo-2H-chromene-3-carboxylate
Ethyl-7-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]-2-propenoyl}oxy)-2-oxo-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 655.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 279.1±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 129.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7529.14
ACD/KOC (pH 5.5): 20728.37
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7529.14
ACD/KOC (pH 7.4): 20728.37
Polar Surface Area: 97 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 389.7±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-013  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.0203
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.750E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -11.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4136
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7400  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2647  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0205
   Biowin6 (MITI Non-Linear Model):   0.8388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4880
 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):  2.6E-008 Pa (1.95E-010 mm Hg)
  Log Koa (Koawin est  ): 17.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  4.15E+004 
   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 =  66.0722 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.7322 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.943 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.867 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.150000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     8.731 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  5.351E+005
      Log Koc:  5.728 

 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 = 3.513 (BCF = 3255)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.006E+010  hours   (1.252E+009 days)
    Half-Life from Model Lake : 3.279E+011  hours   (1.366E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.00153         2.69         1000       
   Water     5.66            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  34.1            8.1e+003     0          
     Persistence Time: 2.69e+003 hr

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