ChemSpider 2D Image | Methyl (4,8-dimethyl-2-oxo-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-3-yl)acetate | C23H22O5

Methyl (4,8-dimethyl-2-oxo-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-3-yl)acetate

  • Molecular FormulaC23H22O5
  • Average mass378.418 Da
  • Monoisotopic mass378.146729 Da
  • ChemSpider ID1408805

  • Double-bond stereo - Double-bond stereo

More details:

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

(4,8-Diméthyl-2-oxo-7-{[(2E)-3-phényl-2-propén-1-yl]oxy}-2H-chromén-3-yl)acétate de méthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 4,8-dimethyl-2-oxo-7-[[(2E)-3-phenyl-2-propen-1-yl]oxy]-, methyl ester [ACD/Index Name]
Methyl (4,8-dimethyl-2-oxo-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-3-yl)acetate [ACD/IUPAC Name]
Methyl-(4,8-dimethyl-2-oxo-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-3-yl)acetat [German] [ACD/IUPAC Name]
(E)-methyl 2-(7-(cinnamyloxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate
[4,8-Dimethyl-2-oxo-7-(3-phenyl-allyloxy)-2H-chromen-3-yl]-acetic acid methyl ester
694515-87-2 [RN]
methyl (4,8-dimethyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-3-yl)acetate
methyl {4,8-dimethyl-2-oxo-7-[(3-phenyl-2-propen-1-yl)oxy]-2H-chromen-3-yl}acetate
methyl 2-[4,8-dimethyl-2-oxo-7-[(E)-3-phenylprop-2-enoxy]chromen-3-yl]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02147570 [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: 559.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 243.7±30.2 °C
    Index of Refraction: 1.593
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2896.69
    ACD/KOC (pH 5.5): 10462.24
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2896.69
    ACD/KOC (pH 7.4): 10462.24
    Polar Surface Area: 62 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 316.3±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.1363
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042618 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.128E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -8.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2304
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6800
   Biowin6 (MITI Non-Linear Model):   0.4798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2820
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 13.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  6.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.7697 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 136.3696 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.997 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.941 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    95.549995 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   102.375000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.288 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.269 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.503E+004
      Log Koc:  4.544 

 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 = 3.343 (BCF = 2205)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.301E+006  hours   (3.042E+005 days)
    Half-Life from Model Lake : 7.965E+007  hours   (3.319E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.00682         0.251        1000       
   Water     9.25            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  36              8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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