ChemSpider 2D Image | MFCD06449732 | C21H24O4

MFCD06449732

  • Molecular FormulaC21H24O4
  • Average mass340.413 Da
  • Monoisotopic mass340.167450 Da
  • ChemSpider ID5456352

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[3-Methoxy-4-(pentyloxy)phenyl]-2-phenylacrylic acid [ACD/IUPAC Name]
(2E)-3-[3-Methoxy-4-(pentyloxy)phenyl]-2-phenylacrylsäure [German] [ACD/IUPAC Name]
(E)-3-(3-methoxy-4-(pentyloxy)phenyl)-2-phenylacrylic acid
Acide (2E)-3-[3-méthoxy-4-(pentyloxy)phényl]-2-phénylacrylique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[3-methoxy-4-(pentyloxy)phenyl]methylene]-, (αE)- [ACD/Index Name]
MFCD06449732
(2E)-3-(3-methoxy-4-pentyloxyphenyl)-2-phenylprop-2-enoic acid
(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]-2-phenylprop-2-enoic acid
3-[3-Methoxy-4-(pentyloxy)phenyl]-2-phenyl-2-propenoic acid
853743-93-8 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 461.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 156.4±20.8 °C
    Index of Refraction: 1.581
    Molar Refractivity: 100.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.53
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 254.62
    ACD/KOC (pH 5.5): 704.97
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 4.61
    ACD/KOC (pH 7.4): 12.77
    Polar Surface Area: 56 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 301.2±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  0.394
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018848 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.047E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -9.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1585
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0156  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1704  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5414
   Biowin6 (MITI Non-Linear Model):   0.3153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3872
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.03E-005 Pa (1.52E-007 mm Hg)
  Log Koa (Koawin est  ): 15.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8436 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.979 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.115E+004
      Log Koc:  4.047 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.717E+008  hours   (7.156E+006 days)
    Half-Life from Model Lake : 1.874E+009  hours   (7.806E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.000682        0.856        1000       
   Water     9.79            360          1000       
   Soil      62.5            720          1000       
   Sediment  27.7            3.24e+003    0          
     Persistence Time: 1.04e+003 hr

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