ChemSpider 2D Image | 2,4,5-Trichlorophenoxyacetic acid | C8H5Cl3O3

2,4,5-Trichlorophenoxyacetic acid

  • Molecular FormulaC8H5Cl3O3
  • Average mass255.482 Da
  • Monoisotopic mass253.930420 Da
  • ChemSpider ID1435

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

2,4,5-Trichlorophenoxyacetic acid [Wiki]
(2,4,5-Trichlorophenoxy)acetic acid [ACD/IUPAC Name]
(2,4,5-Trichlor-phenoxy)-essigsaeure [German]
(2,4,5-Trichlorphenoxy)essigsäure [German] [ACD/IUPAC Name]
2,4,5-T [BSI] [ISO]
2,4,5-trichlorophenoxyacetate
4-06-00-00973 (Beilstein Handbook Reference) [Beilstein]
93-76-5 [RN]
Acetic acid, 2-(2,4,5-trichlorophenoxy)- [ACD/Index Name]
Acide (2,4,5-trichlorophénoxy)acétique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45667_RIEDEL [DBID]
46367_RIEDEL [DBID]
AI3-14656 [DBID]
AIDS017856 [DBID]
AIDS-017856 [DBID]
AJ-087/13205219 [DBID]
BRN 2055620 [DBID]
C07100 [DBID]
Caswell No. 881 [DBID]
CCRIS 1466 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 376.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 181.4±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: 3.21
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.87
ACD/LogD (pH 7.4): -0.19
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
    Log Kow (Exper. database match) =  3.31
       Exper. Ref:  Hansch,C et al. (1995)

 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):  7.02E-006  (Modified Grain method)
    MP  (exp database):  153 deg C
    VP  (exp database):  3.75E-05 mm Hg at 20 deg C
    Subcooled liquid VP: 0.000692 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  81.6
       log Kow used: 3.31 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  278 mg/L (25 deg C)
        Exper. Ref:  HARTLEY,D & KIDD,H (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  159.72 mg/L
    Wat Sol (Exper. database match) =  278.00
       Exper. Ref:  HARTLEY,D & KIDD,H (1983)

 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]:  2.892E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (exp database)
  Log Kaw used:  -6.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.864
      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):  0.0923 Pa (0.000692 mm Hg)
  Log Koa (Koawin est  ): 9.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-005 
       Octanol/air (Koa) model:  0.00179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00117 
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.126 

 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): 0.00188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.63
      Log Koc:  1.687 

 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: 3.31 (expkow database)

 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:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0491          42.2         1000       
   Water     12.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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