ChemSpider 2D Image | (2,3,4-Trichlorophenoxy)acetic acid | C8H5Cl3O3

(2,3,4-Trichlorophenoxy)acetic acid

  • Molecular FormulaC8H5Cl3O3
  • Average mass255.482 Da
  • Monoisotopic mass253.930420 Da
  • ChemSpider ID129620

More details:

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

(2,3,4-Trichlorophenoxy)acetic acid [ACD/IUPAC Name]
(2,3,4-Trichlorphenoxy)essigsäure [German] [ACD/IUPAC Name]
2,4,5-(trichlorophenoxy)acetic acid
Acetic acid, (2,3,4-trichlorophenoxy)-
Acetic acid, 2-(2,3,4-trichlorophenoxy)- [ACD/Index Name]
Acide (2,3,4-trichlorophénoxy)acétique [French] [ACD/IUPAC Name]
25141-27-9 [RN]
trichlorophenoxyacetic acid

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

Density: 1.6±0.1 g/cm3
Boiling Point: 381.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 184.6±26.5 °C
Index of Refraction: 1.586
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.25
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 160.4±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000142 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):  89.73
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  159.72 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 :   6.83E-009  atm-m3/mole
   Group Method:   4.66E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.945E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -6.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2833
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4128
   Biowin6 (MITI Non-Linear Model):   0.0847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1708
 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):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 9.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.0016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0826 E-12 cm3/molecule-sec
      Half-Life =     1.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.64
      Log Koc:  1.696 

 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: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.37E+005  hours   (5709 days)
    Half-Life from Model Lake : 1.495E+006  hours   (6.229E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.049           42.2         1000       
   Water     12.3            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.508           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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