ChemSpider 2D Image | Methyl 4-[3-(4-allyl-2-methoxyphenoxy)propoxy]benzoate | C21H24O5

Methyl 4-[3-(4-allyl-2-methoxyphenoxy)propoxy]benzoate

  • Molecular FormulaC21H24O5
  • Average mass356.412 Da
  • Monoisotopic mass356.162384 Da
  • ChemSpider ID1713576

More details:

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

4-[3-(4-Allyl-2-méthoxyphénoxy)propoxy]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-[2-methoxy-4-(2-propen-1-yl)phenoxy]propoxy]-, methyl ester [ACD/Index Name]
Methyl 4-[3-(4-allyl-2-methoxyphenoxy)propoxy]benzoate [ACD/IUPAC Name]
Methyl-4-[3-(4-allyl-2-methoxyphenoxy)propoxy]benzoat [German] [ACD/IUPAC Name]
METHYL 4-{3-[2-METHOXY-4-(PROP-2-EN-1-YL)PHENOXY]PROPOXY}BENZOATE

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

ZINC02994693 [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: 479.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 208.3±27.4 °C
Index of Refraction: 1.540
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2003.15
ACD/KOC (pH 5.5): 8034.57
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2003.15
ACD/KOC (pH 7.4): 8034.57
Polar Surface Area: 54 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 321.2±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-006 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):  0.2549
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.396E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2024
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7507
   Biowin6 (MITI Non-Linear Model):   0.6856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4504
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 12.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3880 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.318 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): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.841E+004
      Log Koc:  4.767 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.193E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.840  years  
  Kb Half-Life at pH 7:      18.403  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.219 (BCF = 1657)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.249E+005  hours   (3.437E+004 days)
    Half-Life from Model Lake : 8.999E+006  hours   (3.75E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.0126          2.36         1000       
   Water     8.24            900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  22.9            8.1e+003     0          
     Persistence Time: 2.11e+003 hr

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