ChemSpider 2D Image | (3,4,5-Trichloro-2-methylphenoxy)acetic acid | C9H7Cl3O3

(3,4,5-Trichloro-2-methylphenoxy)acetic acid

  • Molecular FormulaC9H7Cl3O3
  • Average mass269.509 Da
  • Monoisotopic mass267.946075 Da
  • ChemSpider ID267575

More details:

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

(3,4,5-Trichlor-2-methylphenoxy)essigsäure [German] [ACD/IUPAC Name]
(3,4,5-Trichloro-2-methylphenoxy)acetic acid [ACD/IUPAC Name]
Acetic acid, 2-(3,4,5-trichloro-2-methylphenoxy)- [ACD/Index Name]
Acide (3,4,5-trichloro-2-méthylphénoxy)acétique [French] [ACD/IUPAC Name]

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

NSC190442 [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: 395.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 193.0±26.5 °C
Index of Refraction: 1.578
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 6.69
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 176.7±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-006  (Modified Grain method)
    Subcooled liquid VP: 7.52E-005 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):  25.51
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.259 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 :   7.53E-009  atm-m3/mole
   Group Method:   4.99E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.119E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -6.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3312
   Biowin2 (Non-Linear Model)     :   0.0324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2154  (months      )
   Biowin4 (Primary Survey Model) :   3.3570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4043
   Biowin6 (MITI Non-Linear Model):   0.0693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4472
 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):  0.01 Pa (7.52E-005 mm Hg)
  Log Koa (Koawin est  ): 10.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000299 
       Octanol/air (Koa) model:  0.00515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7378 E-12 cm3/molecule-sec
      Half-Life =     1.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.07
      Log Koc:  1.914 

 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: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.276E+005  hours   (5319 days)
    Half-Life from Model Lake : 1.393E+006  hours   (5.803E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0335          29.4         1000       
   Water     9.02            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.69            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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