ChemSpider 2D Image | 2-(4-Chloro-3,5-dimethylphenoxy)propanoic acid | C11H13ClO3

2-(4-Chloro-3,5-dimethylphenoxy)propanoic acid

  • Molecular FormulaC11H13ClO3
  • Average mass228.672 Da
  • Monoisotopic mass228.055328 Da
  • ChemSpider ID2416416

More details:

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

14234-20-9 [RN]
2-(4-Chlor-3,5-dimethylphenoxy)propansäure [German] [ACD/IUPAC Name]
2-(4-Chloro-3,5-dimethylphenoxy)propanoic acid [ACD/IUPAC Name]
2-(4-Chloro-3,5-dimethyl-phenoxy)-propionic acid
Acide 2-(4-chloro-3,5-diméthylphénoxy)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-(4-chloro-3,5-dimethylphenoxy)- [ACD/Index Name]
[14234-20-9] [RN]
1704970-68-2 [RN]
1704974-13-9 [RN]
2-(4-chloro-3,5-dimethyl-phenoxy)-propionicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03422231 [DBID]
BAS 13522242 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 358.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 170.3±26.5 °C
    Index of Refraction: 1.539
    Molar Refractivity: 58.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.61
    ACD/LogD (pH 7.4): -0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 186.0±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000241 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):  81.16
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.8 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 :   2.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -6.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7702
   Biowin2 (Non-Linear Model)     :   0.8571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4635
   Biowin6 (MITI Non-Linear Model):   0.2566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3812
 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):  0.0321 Pa (0.000241 mm Hg)
  Log Koa (Koawin est  ): 9.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-005 
       Octanol/air (Koa) model:  0.000902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00336 
       Mackay model           :  0.00741 
       Octanol/air (Koa) model:  0.0673 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6245 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.4
      Log Koc:  1.905 

 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: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.405E+004  hours   (1835 days)
    Half-Life from Model Lake : 4.807E+005  hours   (2.003E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.59  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0857          4.88         1000       
   Water     14.3            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.991           8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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