ChemSpider 2D Image | 4-(3-Methoxyphenoxy)butanoic acid | C11H14O4

4-(3-Methoxyphenoxy)butanoic acid

  • Molecular FormulaC11H14O4
  • Average mass210.227 Da
  • Monoisotopic mass210.089203 Da
  • ChemSpider ID11685482

More details:

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

4-(3-Methoxyphenoxy)butanoic acid [ACD/IUPAC Name]
4-(3-Methoxyphenoxy)butansäure [German] [ACD/IUPAC Name]
41214-27-1 [RN]
Acide 4-(3-méthoxyphénoxy)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-(3-methoxyphenoxy)- [ACD/Index Name]
(3-carboxypropyloxy)-2-methoxy-phenyl
4-(3-methoxy-phenoxy)-butyric acid
4-(3-methoxy-phen-oxy)butyric acid
AG-C-43462
AGN-PC-0NI6WO
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 392.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 154.2±15.8 °C
    Index of Refraction: 1.519
    Molar Refractivity: 55.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 2.04
    ACD/KOC (pH 5.5): 31.09
    ACD/LogD (pH 7.4): -0.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 56 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 181.6±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000237 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):  873.1
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  620.79 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 :   2.47E-010  atm-m3/mole
   Group Method:   6.58E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -7.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9840
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9830  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0842  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8399
   Biowin6 (MITI Non-Linear Model):   0.8834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9956
 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):  0.0316 Pa (0.000237 mm Hg)
  Log Koa (Koawin est  ): 10.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-005 
       Octanol/air (Koa) model:  0.00597 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00342 
       Mackay model           :  0.00754 
       Octanol/air (Koa) model:  0.323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.2399 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.6
      Log Koc:  1.425 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.29E+005  hours   (5376 days)
    Half-Life from Model Lake : 1.408E+006  hours   (5.865E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.0622          1.2          1000       
   Water     23.6            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.138           3.24e+003    0          
     Persistence Time: 559 hr

    Click to predict properties on the Chemicalize site


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