ChemSpider 2D Image | MFCD01034931 | C21H18O6

MFCD01034931

  • Molecular FormulaC21H18O6
  • Average mass366.364 Da
  • Monoisotopic mass366.110352 Da
  • ChemSpider ID900541

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4-Diméthoxyphényl)acrylate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester, (2E)- [ACD/Index Name]
3-(3,4-Dimethoxy-phenyl)-acrylic acid 4-methyl-2-oxo-2H-chromen-7-yl ester
4-methyl-2-oxo-2H-chromen-7-yl (2E)-3-(3,4-dimethoxyphenyl)-2-propenoate
4-Methyl-2-oxo-2H-chromen-7-yl (2E)-3-(3,4-dimethoxyphenyl)acrylate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-(2E)-3-(3,4-dimethoxyphenyl)acrylat [German] [ACD/IUPAC Name]
MFCD01034931
(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
(E)-4-methyl-2-oxo-2H-chromen-7-yl 3-(3,4-dimethoxyphenyl)acrylate
1070875-78-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11451505 [DBID]
BAS 00581598 [DBID]
ZINC00727731 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 571.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 251.1±30.2 °C
    Index of Refraction: 1.607
    Molar Refractivity: 100.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 332.11
    ACD/KOC (pH 5.5): 2219.91
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 332.11
    ACD/KOC (pH 7.4): 2219.91
    Polar Surface Area: 71 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 289.6±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-010  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  2.023
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.576E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -9.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1853
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9313  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7692
   Biowin6 (MITI Non-Linear Model):   0.5869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5040
 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):  2.77E-006 Pa (2.08E-008 mm Hg)
  Log Koa (Koawin est  ): 13.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  5.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.3880 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  74.0480 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.798 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.733 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4255
      Log Koc:  3.629 

 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 = 2.354 (BCF = 225.8)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+008  hours   (4.324E+006 days)
    Half-Life from Model Lake : 1.132E+009  hours   (4.717E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00426         1.23         1000       
   Water     11.5            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  2.52            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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