ChemSpider 2D Image | Methyl 2,3,5-trichloro-4-methoxybenzoate | C9H7Cl3O3

Methyl 2,3,5-trichloro-4-methoxybenzoate

  • Molecular FormulaC9H7Cl3O3
  • Average mass269.509 Da
  • Monoisotopic mass267.946075 Da
  • ChemSpider ID536270

More details:

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

2,3,5-Trichloro-4-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2,3,5-trichloro-4-methoxy-, methyl ester [ACD/Index Name]
Methyl 2,3,5-trichloro-4-methoxybenzoate [ACD/IUPAC Name]
Methyl-2,3,5-trichlor-4-methoxybenzoat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 356.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 151.3±25.5 °C
Index of Refraction: 1.547
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 651.52
ACD/KOC (pH 5.5): 3595.93
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 651.52
ACD/KOC (pH 7.4): 3595.93
Polar Surface Area: 36 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 187.2±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) =  3.84

 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):  9.615
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-007  atm-m3/mole
   Group Method:   9.09E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.598E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -4.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.307
      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  ): 8.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-005 
       Octanol/air (Koa) model:  4.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000818 
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.00397 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1011 E-12 cm3/molecule-sec
      Half-Life =     9.714 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   116.567 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    :  254.6
      Log Koc:  2.406 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.502E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.339  days   
  Kb Half-Life at pH 7:      53.393  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.259 (BCF = 181.5)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      107.4  hours   (4.476 days)
    Half-Life from Model Lake :       1309  hours   (54.56 days)

 Removal In Wastewater Treatment:
    Total removal:              23.67  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.01  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53            233          1000       
   Water     13.2            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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