ChemSpider 2D Image | 2-{[2-(2,4-Dichlorophenoxy)propanoyl]amino}-5-hydroxybenzoic acid | C16H13Cl2NO5

2-{[2-(2,4-Dichlorophenoxy)propanoyl]amino}-5-hydroxybenzoic acid

  • Molecular FormulaC16H13Cl2NO5
  • Average mass370.184 Da
  • Monoisotopic mass369.017090 Da
  • ChemSpider ID2216522

More details:

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

2-{[2-(2,4-Dichlorophenoxy)propanoyl]amino}-5-hydroxybenzoic acid [ACD/IUPAC Name]
2-{[2-(2,4-Dichlorphenoxy)propanoyl]amino}-5-hydroxybenzoesäure [German] [ACD/IUPAC Name]
Acide 2-{[2-(2,4-dichlorophénoxy)propanoyl]amino}-5-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-(2,4-dichlorophenoxy)-1-oxopropyl]amino]-5-hydroxy- [ACD/Index Name]
2-(2-(2,4-dichlorophenoxy)propanamido)-5-hydroxybenzoic acid
2-[2-(2,4-dichlorophenoxy)propanoylamino]-5-hydroxybenzoic acid
2-[2-(2,4-Dichloro-phenoxy)-propionylamino]-5-hydroxy-benzoic acid
667409-66-7 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 640.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 341.3±31.5 °C
    Index of Refraction: 1.664
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 8.39
    ACD/KOC (pH 5.5): 36.72
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 1.13
    ACD/KOC (pH 7.4): 4.97
    Polar Surface Area: 96 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 242.7±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-013  (Modified Grain method)
    Subcooled liquid VP: 7.07E-011 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):  0.5548
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.154 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.836E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -16.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8412
   Biowin2 (Non-Linear Model)     :   0.8799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9998  (months      )
   Biowin4 (Primary Survey Model) :   3.3130  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3853
   Biowin6 (MITI Non-Linear Model):   0.0564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8300
 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):  9.43E-009 Pa (7.07E-011 mm Hg)
  Log Koa (Koawin est  ): 21.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  318 
       Octanol/air (Koa) model:  8.28E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6553 E-12 cm3/molecule-sec
      Half-Life =     0.642 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  431.9
      Log Koc:  2.635 

 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: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.898E+015  hours   (1.624E+014 days)
    Half-Life from Model Lake : 4.252E+016  hours   (1.772E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       2.53e-008       15.4         1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

    Click to predict properties on the Chemicalize site


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