ChemSpider 2D Image | 4-[4-(4-Allyl-2-methoxyphenoxy)butoxy]benzoate | C21H23O5

4-[4-(4-Allyl-2-methoxyphenoxy)butoxy]benzoate

  • Molecular FormulaC21H23O5
  • Average mass355.405 Da
  • Monoisotopic mass355.155090 Da
  • ChemSpider ID1713647

  • Charge - Charge

More details:

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

4-[4-(4-Allyl-2-methoxyphenoxy)butoxy]benzoat [German] [ACD/IUPAC Name]
4-[4-(4-Allyl-2-methoxyphenoxy)butoxy]benzoate [ACD/IUPAC Name]
4-[4-(4-Allyl-2-méthoxyphénoxy)butoxy]benzoate [French] [ACD/IUPAC Name]
Benzoic acid, 4-[4-[2-methoxy-4-(2-propen-1-yl)phenoxy]butoxy]-, ion(1-) [ACD/Index Name]

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

ZINC02994796 [DBID]

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

Density:
Boiling Point: 527.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 182.6±23.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 478.87
ACD/KOC (pH 5.5): 1434.51
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 10.49
ACD/KOC (pH 7.4): 31.41
Polar Surface Area: 68 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.17E-008 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):  0.08863
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035582 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 :   5.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.556E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -9.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2051
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8329
   Biowin6 (MITI Non-Linear Model):   0.7665
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6497
 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):  1.09E-005 Pa (8.17E-008 mm Hg)
  Log Koa (Koawin est  ): 15.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  460 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.8243 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.224 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.014E+004
      Log Koc:  4.304 

 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: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.984E+008  hours   (8.269E+006 days)
    Half-Life from Model Lake : 2.165E+009  hours   (9.02E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.000403        2.21         1000       
   Water     4.79            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  39              8.1e+003     0          
     Persistence Time: 2.91e+003 hr

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