ChemSpider 2D Image | Icosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate | C30H50O4

Icosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate

  • Molecular FormulaC30H50O4
  • Average mass474.716 Da
  • Monoisotopic mass474.370911 Da
  • ChemSpider ID4944398
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Hydroxy-3-méthoxyphényl)acrylate d'icosyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, eicosyl ester
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, eicosyl ester, (2E)- [ACD/Index Name]
Icosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate [ACD/IUPAC Name]
Icosyl-(2E)-3-(4-hydroxy-3-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
133882-79-8 [RN]
64190-82-5 [RN]
Eicosyl ferulate
Eicosylferulate
ICOSYL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 574.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 173.4±19.4 °C
Index of Refraction: 1.509
Molar Refractivity: 145.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 11.50
ACD/LogD (pH 5.5): 10.52
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.52
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 56 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 486.5±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) =  11.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-012  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  3.932e-007
       log Kow used: 11.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4276e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-009  atm-m3/mole
   Group Method:   5.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.367E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.03  (KowWin est)
  Log Kaw used:  -6.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0519
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5869  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7777  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8798
   Biowin6 (MITI Non-Linear Model):   0.8448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8503
 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):  3.36E-008 Pa (2.52E-010 mm Hg)
  Log Koa (Koawin est  ): 17.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.3 
       Octanol/air (Koa) model:  1.16E+005 
   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 =  74.9888 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  77.6488 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.712 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.653 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]
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.421E+007
      Log Koc:  7.534 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.283E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.129  years  
  Kb Half-Life at pH 7:      51.285  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 11.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.328E+004  hours   (970 days)
    Half-Life from Model Lake : 2.542E+005  hours   (1.059E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0386          3.03         1000       
   Water     1.86            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 3.21e+003 hr




                    

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