ChemSpider 2D Image | Dimethyl 5-{[(2E)-3-(3,4,5-trimethoxyphenyl)-2-propenoyl]oxy}isophthalate | C22H22O9

Dimethyl 5-{[(2E)-3-(3,4,5-trimethoxyphenyl)-2-propenoyl]oxy}isophthalate

  • Molecular FormulaC22H22O9
  • Average mass430.405 Da
  • Monoisotopic mass430.126373 Da
  • ChemSpider ID10827054
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Benzenedicarboxylic acid, 5-[[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]oxy]-, dimethyl ester [ACD/Index Name]
5-{[(2E)-3-(3,4,5-Triméthoxyphényl)-2-propenoyl]oxy}isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-{[(2E)-3-(3,4,5-trimethoxyphenyl)-2-propenoyl]oxy}isophthalate [ACD/IUPAC Name]
Dimethyl-5-{[(2E)-3-(3,4,5-trimethoxyphenyl)-2-propenoyl]oxy}isophthalat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 592.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 256.6±30.2 °C
Index of Refraction: 1.565
Molar Refractivity: 112.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.65
ACD/KOC (pH 5.5): 1618.85
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.65
ACD/KOC (pH 7.4): 1618.85
Polar Surface Area: 107 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 343.7±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-010  (Modified Grain method)
    Subcooled liquid VP: 5.46E-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):  8.782
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.946E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -12.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4609
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4943  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1450  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1041
   Biowin6 (MITI Non-Linear Model):   0.8967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8636
 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):  7.28E-006 Pa (5.46E-008 mm Hg)
  Log Koa (Koawin est  ): 15.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.6303 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 218.2903 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.595 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.588 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.163E+004
      Log Koc:  4.619 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.586E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.059  days   
  Kb Half-Life at pH 7:      50.588  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.421 (BCF = 26.39)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.202E+010  hours   (3.834E+009 days)
    Half-Life from Model Lake : 1.004E+012  hours   (4.183E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       2.28e-006       1.14         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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