ChemSpider 2D Image | 3,4,5-Trichloro-2-methoxyphenyl acetate | C9H7Cl3O3

3,4,5-Trichloro-2-methoxyphenyl acetate

  • Molecular FormulaC9H7Cl3O3
  • Average mass269.509 Da
  • Monoisotopic mass267.946075 Da
  • ChemSpider ID139653

More details:

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

3,4,5-Trichlor-2-methoxyphenyl-acetat [German] [ACD/IUPAC Name]
3,4,5-Trichloro-2-methoxyphenyl acetate [ACD/IUPAC Name]
Acétate de 3,4,5-trichloro-2-méthoxyphényle [French] [ACD/IUPAC Name]
Phenol, 3,4,5-trichloro-2-methoxy-, acetate [ACD/Index Name]
85430-21-3 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 319.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 131.1±26.9 °C
Index of Refraction: 1.543
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 498.42
ACD/KOC (pH 5.5): 2968.55
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 498.42
ACD/KOC (pH 7.4): 2968.55
Polar Surface Area: 36 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 186.9±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000206  (Modified Grain method)
    Subcooled liquid VP: 0.000993 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):  15.37
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.753E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -4.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3781
   Biowin2 (Non-Linear Model)     :   0.3689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0659  (months      )
   Biowin4 (Primary Survey Model) :   3.2690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4769
   Biowin6 (MITI Non-Linear Model):   0.1208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2754
 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):  0.132 Pa (0.000993 mm Hg)
  Log Koa (Koawin est  ): 7.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-005 
       Octanol/air (Koa) model:  1.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000818 
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.00122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1231 E-12 cm3/molecule-sec
      Half-Life =     9.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   114.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.1
      Log Koc:  2.377 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.192E+001  L/mol-sec
  Kb Half-Life at pH 8:       8.782  hours  
  Kb Half-Life at pH 7:       3.659  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.075 (BCF = 118.9)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      617.8  hours   (25.74 days)
    Half-Life from Model Lake :       6877  hours   (286.6 days)

 Removal In Wastewater Treatment:
    Total removal:              15.58  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.30  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.25            229          1000       
   Water     13.4            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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