ChemSpider 2D Image | Phenyl (2E)-3-(2,4-dimethoxyphenyl)acrylate | C17H16O4

Phenyl (2E)-3-(2,4-dimethoxyphenyl)acrylate

  • Molecular FormulaC17H16O4
  • Average mass284.306 Da
  • Monoisotopic mass284.104858 Da
  • ChemSpider ID640317
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(2,4-Diméthoxyphényl)acrylate de phényle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(2,4-dimethoxyphenyl)-, phenyl ester, (2E)- [ACD/Index Name]
Phenyl (2E)-3-(2,4-dimethoxyphenyl)acrylate [ACD/IUPAC Name]
Phenyl-(2E)-3-(2,4-dimethoxyphenyl)acrylat [German] [ACD/IUPAC Name]
(E)-phenyl 3-(2,4-dimethoxyphenyl)acrylate
497086-79-0 [RN]
c17h16o4
phenyl (2E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

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

ZINC00147490 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 203.2±25.4 °C
Index of Refraction: 1.585
Molar Refractivity: 81.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 419.22
ACD/KOC (pH 5.5): 2622.70
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 419.22
ACD/KOC (pH 7.4): 2622.70
Polar Surface Area: 45 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 243.9±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-006  (Modified Grain method)
    Subcooled liquid VP: 2.2E-005 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):  9.77
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.696E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -6.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1783
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6169  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8256  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6794
   Biowin6 (MITI Non-Linear Model):   0.6145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5125
 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):  0.00293 Pa (2.2E-005 mm Hg)
  Log Koa (Koawin est  ): 10.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  0.00615 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0356 
       Mackay model           :  0.0756 
       Octanol/air (Koa) model:  0.33 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.3992 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 224.0592 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.580 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.573 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): 0.0556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2914
      Log Koc:  3.465 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.224E-001  L/mol-sec
  Kb Half-Life at pH 8:      65.521  days   
  Kb Half-Life at pH 7:       1.794  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.176 (BCF = 150.1)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.842E+005  hours   (7674 days)
    Half-Life from Model Lake : 2.009E+006  hours   (8.373E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.0222          1.11         1000       
   Water     14.2            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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