ChemSpider 2D Image | {4-[(3,5-Dimethoxybenzoyl)amino]phenoxy}acetic acid | C17H17NO6

{4-[(3,5-Dimethoxybenzoyl)amino]phenoxy}acetic acid

  • Molecular FormulaC17H17NO6
  • Average mass331.320 Da
  • Monoisotopic mass331.105591 Da
  • ChemSpider ID843322

More details:

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

{4-[(3,5-Dimethoxybenzoyl)amino]phenoxy}acetic acid [ACD/IUPAC Name]
{4-[(3,5-Dimethoxybenzoyl)amino]phenoxy}essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[4-[(3,5-dimethoxybenzoyl)amino]phenoxy]- [ACD/Index Name]
Acide {4-[(3,5-diméthoxybenzoyl)amino]phénoxy}acétique [French] [ACD/IUPAC Name]
(4-{[(3,5-dimethoxyphenyl)carbonyl]amino}phenoxy)acetic acid
[4-(3,5-Dimethoxy-benzoylamino)-phenoxy]-acetic acid
2-(4-(3,5-dimethoxybenzamido)phenoxy)acetic acid
2-[4-[(3,5-dimethoxybenzoyl)amino]phenoxy]acetic acid
666711-79-1 [RN]
acetic acid, [4-[(3,5-dimethoxybenzoyl)amino]phenoxy]-

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

AN-979/41971986 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 480.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 244.7±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): -0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.32
    ACD/LogD (pH 7.4): -1.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 94 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 251.4±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-011  (Modified Grain method)
    Subcooled liquid VP: 4.24E-009 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):  106.7
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.237 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 :   1.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.164E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -15.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2684
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6030  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1921  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7277
   Biowin6 (MITI Non-Linear Model):   0.5643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1879
 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):  5.65E-007 Pa (4.24E-009 mm Hg)
  Log Koa (Koawin est  ): 17.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31 
       Octanol/air (Koa) model:  7.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.6646 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.69
      Log Koc:  1.730 

 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: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.013E+013  hours   (3.339E+012 days)
    Half-Life from Model Lake : 8.741E+014  hours   (3.642E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       3.76e-008       2.18         1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.0988          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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