ChemSpider 2D Image | Hexadecyl (2E)-3-(4-methoxyphenyl)acrylate | C26H42O3

Hexadecyl (2E)-3-(4-methoxyphenyl)acrylate

  • Molecular FormulaC26H42O3
  • Average mass402.610 Da
  • Monoisotopic mass402.313385 Da
  • ChemSpider ID4792929
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Méthoxyphényl)acrylate d'hexadécyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-methoxyphenyl)-, hexadecyl ester, (2E)- [ACD/Index Name]
Hexadecyl (2E)-3-(4-methoxyphenyl)acrylate [ACD/IUPAC Name]
Hexadecyl-(2E)-3-(4-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
hexadecyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 512.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 222.3±17.8 °C
Index of Refraction: 1.503
Molar Refractivity: 124.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 10.09
ACD/LogD (pH 5.5): 9.71
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4554819.00
ACD/LogD (pH 7.4): 9.71
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4554819.00
Polar Surface Area: 36 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 422.0±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) =  9.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-009  (Modified Grain method)
    Subcooled liquid VP: 2.71E-007 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):  1.25e-005
       log Kow used: 9.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9902e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-005  atm-m3/mole
   Group Method:   1.12E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.395E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.80  (KowWin est)
  Log Kaw used:  -3.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9704
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8420  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8406
   Biowin6 (MITI Non-Linear Model):   0.8442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5702
 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):  3.61E-005 Pa (2.71E-007 mm Hg)
  Log Koa (Koawin est  ): 12.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.083 
       Octanol/air (Koa) model:  2.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.75 
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3106 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  64.9706 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.060 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.976 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): 0.81 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.788E+006
      Log Koc:  6.252 

 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: 9.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.000112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.54  hours
    Half-Life from Model Lake :        305  hours   (12.71 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       0.0456          3.56         1000       
   Water     1.86            900          1000       
   Soil      29.6            1.8e+003     1000       
   Sediment  68.5            8.1e+003     0          
     Persistence Time: 3.2e+003 hr




                    

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