ChemSpider 2D Image | [4-(Benzyloxy)phenoxy]acetic acid | C15H14O4

[4-(Benzyloxy)phenoxy]acetic acid

  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID490059

More details:






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

[4-(Benzyloxy)phenoxy]acetic acid [ACD/IUPAC Name]
[4-(Benzyloxy)phenoxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[4-(phenylmethoxy)phenoxy]- [ACD/Index Name]
Acide [4-(benzyloxy)phénoxy]acétique [French] [ACD/IUPAC Name]
(4-(Phenylmethoxy)phenoxy)acetic acid
(4-Benzyloxy-phenoxy)-acetic acid
[38559-92-1]
[4-(phenylmethoxy)phenoxy]acetic acid
2-(4-(Benzyloxy)phenoxy)acetic acid
2-(4-benzyloxyphenoxy)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00014361 [DBID]
Enamine_002147 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 436.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 164.9±16.7 °C
Index of Refraction: 1.587
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.62
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 209.3±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-007  (Modified Grain method)
    Subcooled liquid VP: 8.13E-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):  115.1
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.216 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 :   8.01E-011  atm-m3/mole
   Group Method:   7.92E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -8.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0892
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8988  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0198  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5831
   Biowin6 (MITI Non-Linear Model):   0.5587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7569
 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):  0.00108 Pa (8.13E-006 mm Hg)
  Log Koa (Koawin est  ): 11.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00277 
       Octanol/air (Koa) model:  0.0989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0909 
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9367 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314.5
      Log Koc:  2.498 

 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: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+007  hours   (4.895E+005 days)
    Half-Life from Model Lake : 1.281E+008  hours   (5.34E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.00157         7.56         1000       
   Water     16.7            360          1000       
   Soil      83              720          1000       
   Sediment  0.349           3.24e+003    0          
     Persistence Time: 776 hr




                    

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