ChemSpider 2D Image | 1-(2,4,5-Trichlorophenoxy)-2-propanyl (2,4,5-trichlorophenoxy)acetate | C17H12Cl6O4

1-(2,4,5-Trichlorophenoxy)-2-propanyl (2,4,5-trichlorophenoxy)acetate

  • Molecular FormulaC17H12Cl6O4
  • Average mass492.993 Da
  • Monoisotopic mass489.886688 Da
  • ChemSpider ID196875

More details:

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

(2,4,5-Trichlorophénoxy)acétate de 1-(2,4,5-trichlorophénoxy)-2-propanyle [French] [ACD/IUPAC Name]
1-(2,4,5-Trichlorophenoxy)-2-propanyl (2,4,5-trichlorophenoxy)acetate [ACD/IUPAC Name]
1-(2,4,5-Trichlorphenoxy)-2-propanyl-(2,4,5-trichlorphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(2,4,5-trichlorophenoxy)-, 1-methyl-2-(2,4,5-trichlorophenoxy)ethyl ester [ACD/Index Name]
1-(2,4,5-trichlorophenoxy)propan-2-yl(2,4,5-trichlorophenoxy)acetate
10163-05-0 [RN]

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

NSC16781 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 541.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 190.9±27.7 °C
Index of Refraction: 1.588
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 6.97
ACD/BCF (pH 5.5): 116159.41
ACD/KOC (pH 5.5): 146941.44
ACD/LogD (pH 7.4): 6.97
ACD/BCF (pH 7.4): 116159.41
ACD/KOC (pH 7.4): 146941.44
Polar Surface Area: 45 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 323.4±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) =  7.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-010  (Modified Grain method)
    Subcooled liquid VP: 6.9E-008 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):  0.0002412
       log Kow used: 7.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025119 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-009  atm-m3/mole
   Group Method:   4.99E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.299E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.63  (KowWin est)
  Log Kaw used:  -6.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1437
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8941  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5276  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0981
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6248
 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):  9.2E-006 Pa (6.9E-008 mm Hg)
  Log Koa (Koawin est  ): 14.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.326 
       Octanol/air (Koa) model:  37.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3383 E-12 cm3/molecule-sec
      Half-Life =     0.697 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.806E+004
      Log Koc:  4.764 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.161E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.538  days   
  Kb Half-Life at pH 7:      25.379  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.945 (BCF = 8805)
       log Kow used: 7.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.917E+005  hours   (7989 days)
    Half-Life from Model Lake : 2.092E+006  hours   (8.716E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0264          16.7         1000       
   Water     0.677           4.32e+003    1000       
   Soil      47              8.64e+003    1000       
   Sediment  52.3            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

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