ChemSpider 2D Image | (3,5-Dichlorophenoxy)acetic acid | C8H6Cl2O3

(3,5-Dichlorophenoxy)acetic acid

  • Molecular FormulaC8H6Cl2O3
  • Average mass221.037 Da
  • Monoisotopic mass219.969406 Da
  • ChemSpider ID11000

More details:






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

(3,5-Dichlorophenoxy)acetic acid [ACD/IUPAC Name]
(3,5-Dichlorphenoxy)essigsäure [German] [ACD/IUPAC Name]
2-(3,5-dichlorophenoxy)acetic acid
587-64-4 [RN]
Acetic acid, (3,5-dichlorophenoxy)-
Acetic acid, 2-(3,5-dichlorophenoxy)- [ACD/Index Name]
Acide (3,5-dichlorophénoxy)acétique [French] [ACD/IUPAC Name]
3,5-DICHLOROPHENOXYACETIC ACID
ACETIC ACID,2-(3,5-DICHLOROPHENOXY)-
MFCD04037337

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

NSC 190561 [DBID]
NSC190561 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 348.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 164.7±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: 3.01
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.96
    ACD/LogD (pH 7.4): -0.74
    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
        Log Kow (Exper. database match) =  2.84
           Exper. Ref:  Sangster (1994)
    
     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):  316.9
           log Kow used: 2.84 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  961 mg/L (25 deg C)
            Exper. Ref:  SHIU,WY ET AL. (1990)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  679.77 mg/L
        Wat Sol (Exper. database match) =  961.00
           Exper. Ref:  SHIU,WY ET AL. (1990)
    
     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]:  5.608E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.84  (exp database)
      Log Kaw used:  -6.424  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.264
          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  ): 9.264
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.5E-005 
           Octanol/air (Koa) model:  0.000451 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00198 
           Mackay model           :  0.00438 
           Octanol/air (Koa) model:  0.0348 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  15.4345 E-12 cm3/molecule-sec
          Half-Life =     0.693 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.316 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    :  28.81
          Log Koc:  1.460 
    
     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: 2.84 (expkow database)
    
     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:               4.54  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.42  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       0.0642          16.6         1000       
       Water     14.2            900          1000       
       Soil      85.5            1.8e+003     1000       
       Sediment  0.229           8.1e+003     0          
         Persistence Time: 1.63e+003 hr
    
    
    
    
                        

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