ChemSpider 2D Image | 2-[4-(2-Methyl-2-propanyl)phenyl]-4-oxo-4H-chromen-3-yl (2E)-3-(3,4-dimethoxyphenyl)acrylate | C30H28O6

2-[4-(2-Methyl-2-propanyl)phenyl]-4-oxo-4H-chromen-3-yl (2E)-3-(3,4-dimethoxyphenyl)acrylate

  • Molecular FormulaC30H28O6
  • Average mass484.540 Da
  • Monoisotopic mass484.188599 Da
  • ChemSpider ID1349613

  • 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 2-[4-(2-méthyl-2-propanyl)phényl]-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenyl]-4-oxo-4H-chromen-3-yl (2E)-3-(3,4-dimethoxyphenyl)acrylate [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenyl]-4-oxo-4H-chromen-3-yl-(2E)-3-(3,4-dimethoxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, 2-[4-(1,1-dimethylethyl)phenyl]-4-oxo-4H-1-benzopyran-3-yl ester, (2E)- [ACD/Index 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: 619.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 262.5±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10147.25
ACD/KOC (pH 5.5): 25664.55
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10147.25
ACD/KOC (pH 7.4): 25664.55
Polar Surface Area: 71 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 388.6±5.0 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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-013  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.001907
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -10.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9097
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8596  (months      )
   Biowin4 (Primary Survey Model) :   3.4333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4902
   Biowin6 (MITI Non-Linear Model):   0.0878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7788
 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):  1.83E-008 Pa (1.37E-010 mm Hg)
  Log Koa (Koawin est  ): 17.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  164 
       Octanol/air (Koa) model:  2.55E+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 = 101.5306 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 104.1906 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.264 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.232 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.550000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    12.600000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.381 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.183 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    :  8.497E+005
      Log Koc:  5.929 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.470E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.494  years  
  Kb Half-Life at pH 7:      14.945  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.575 (BCF = 3761)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.251E+009  hours   (5.214E+007 days)
    Half-Life from Model Lake : 1.365E+010  hours   (5.688E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.00841         1.23         1000       
   Water     1.69            1.44e+003    1000       
   Soil      36.1            2.88e+003    1000       
   Sediment  62.2            1.3e+004     0          
     Persistence Time: 4.85e+003 hr

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