Found 367 results

Search term: MF = 'C_{22}H_{18}O_{6}'
ChemSpider 2D Image | 8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yl (2E)-3-(4-methoxyphenyl)acrylate | C22H18O6

8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yl (2E)-3-(4-methoxyphenyl)acrylate

  • Molecular FormulaC22H18O6
  • Average mass378.375 Da
  • Monoisotopic mass378.110352 Da
  • ChemSpider ID1001888

  • Double-bond stereo - Double-bond stereo

More details:

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

2-propenoic acid, 3-(4-methoxyphenyl)-, 8-acetyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl ester, (2E)-
8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yl (2E)-3-(4-methoxyphenyl)acrylate
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
(E)-8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl 3-(4-methoxyphenyl)acrylate
303116-35-0 [RN]
8-ACETYL-4-METHYL-2-OXO-2H-CHROMEN-7-YL (2E)-3-(4-METHOXYPHENYL)PROP-2-ENOATE
8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl 3-(4-methoxyphenyl)acrylate [ACD/IUPAC Name]
8-acetyl-4-methyl-2-oxochromen-7-yl (2E)-3-(4-methoxyphenyl)prop-2-enoate

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

ZINC00946377 [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: 616.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 269.7±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 103.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.02
    ACD/KOC (pH 5.5): 1256.91
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 150.02
    ACD/KOC (pH 7.4): 1256.91
    Polar Surface Area: 79 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 297.1±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-011  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  1.358
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.485E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -10.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0545
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8146  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6560
   Biowin6 (MITI Non-Linear Model):   0.3811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0660
 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):  7.56E-007 Pa (5.67E-009 mm Hg)
  Log Koa (Koawin est  ): 14.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97 
       Octanol/air (Koa) model:  217 
   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 =  73.2172 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  75.8772 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.753 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.692 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    :  1704
      Log Koc:  3.231 

 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 = 1.603 (BCF = 40.12)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.42E+009  hours   (1.425E+008 days)
    Half-Life from Model Lake : 3.731E+010  hours   (1.555E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.000552        1.22         1000       
   Water     10.9            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.1             8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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