ChemSpider 2D Image | 2,6-dichlorophenoxyacetic acid | C8H6Cl2O3

2,6-dichlorophenoxyacetic acid

  • Molecular FormulaC8H6Cl2O3
  • Average mass221.037 Da
  • Monoisotopic mass219.969406 Da
  • ChemSpider ID10855

More details:

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

(2,6-Dichlorophenoxy)acetic acid [ACD/IUPAC Name]
(2,6-Dichloro-phenoxy)-acetic acid
(2,6-Dichlorphenoxy)essigsäure [German] [ACD/IUPAC Name]
2-(2,6-dichlorophenoxy)acetic acid
2,6-dichlorophenoxyacetic acid
575-90-6 [RN]
Acetic acid, 2-(2,6-dichlorophenoxy)- [ACD/Index Name]
Acide (2,6-dichlorophénoxy)acétique [French] [ACD/IUPAC Name]
MFCD00272886 [MDL number]
(2,6-dichlorophenoxy)-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS017855 [DBID]
AIDS-017855 [DBID]
CBDivE_003504 [DBID]
MLS000058815 [DBID]
NSC 409411 [DBID]
NSC409411 [DBID]
SDCCGMLS-0038975.P002 [DBID]
SMR000069081 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 342.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 161.1±23.7 °C
    Index of Refraction: 1.573
    Molar Refractivity: 48.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.24
    ACD/LogD (pH 7.4): -0.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 148.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000409 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):  491.1
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  679.77 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 :   9.21E-009  atm-m3/mole
   Group Method:   5.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.618E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -6.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4821
   Biowin2 (Non-Linear Model)     :   0.2193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5174
   Biowin6 (MITI Non-Linear Model):   0.2599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1360
 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):  0.0545 Pa (0.000409 mm Hg)
  Log Koa (Koawin est  ): 9.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-005 
       Octanol/air (Koa) model:  0.000272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00198 
       Mackay model           :  0.00438 
       Octanol/air (Koa) model:  0.0213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6262 E-12 cm3/molecule-sec
      Half-Life =     1.614 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.03
      Log Koc:  1.477 

 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: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.451E+004  hours   (3938 days)
    Half-Life from Model Lake : 1.031E+006  hours   (4.297E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.0698          38.7         1000       
   Water     15.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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