ChemSpider 2D Image | 4-(Octyloxy)phenyl (2E)-3-(4-methoxyphenyl)acrylate | C24H30O4

4-(Octyloxy)phenyl (2E)-3-(4-methoxyphenyl)acrylate

  • Molecular FormulaC24H30O4
  • Average mass382.493 Da
  • Monoisotopic mass382.214417 Da
  • ChemSpider ID4794109

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Méthoxyphényl)acrylate de 4-(octyloxy)phényle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-methoxyphenyl)-, 4-(octyloxy)phenyl ester, (2E)- [ACD/Index Name]
4-(Octyloxy)phenyl (2E)-3-(4-methoxyphenyl)acrylate [ACD/IUPAC Name]
4-(Octyloxy)phenyl-(2E)-3-(4-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
(4-octoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
(E)-4-(octyloxy)phenyl 3-(4-methoxyphenyl)acrylate
314754-72-8 [RN]
4-(OCTYLOXY)PHENYL (2E)-3-(4-METHOXYPHENYL)PROP-2-ENOATE

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

AH-034/32470059 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 532.6±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 229.3±28.2 °C
    Index of Refraction: 1.548
    Molar Refractivity: 114.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 7.74
    ACD/LogD (pH 5.5): 7.28
    ACD/BCF (pH 5.5): 200376.16
    ACD/KOC (pH 5.5): 217088.59
    ACD/LogD (pH 7.4): 7.28
    ACD/BCF (pH 7.4): 200376.16
    ACD/KOC (pH 7.4): 217088.59
    Polar Surface Area: 45 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 359.5±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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-009  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  0.002938
       log Kow used: 7.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00066979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.456E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -5.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1119
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6762  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9481  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7332
   Biowin6 (MITI Non-Linear Model):   0.6544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1585
 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):  2.99E-005 Pa (2.24E-007 mm Hg)
  Log Koa (Koawin est  ): 12.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  2.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.784 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5787 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  77.2387 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.721 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.662 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): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.073E+005
      Log Koc:  5.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.602E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.334  days   
  Kb Half-Life at pH 7:       4.773  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.073 (BCF = 1182)
       log Kow used: 7.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.944E+004  hours   (1227 days)
    Half-Life from Model Lake : 3.213E+005  hours   (1.339E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.0384          3.04         1000       
   Water     2.01            900          1000       
   Soil      30.6            1.8e+003     1000       
   Sediment  67.4            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

    Click to predict properties on the Chemicalize site


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