ChemSpider 2D Image | 4-Chloro-3-methylphenyl (4-chloro-3-methylphenoxy)acetate | C16H14Cl2O3

4-Chloro-3-methylphenyl (4-chloro-3-methylphenoxy)acetate

  • Molecular FormulaC16H14Cl2O3
  • Average mass325.187 Da
  • Monoisotopic mass324.032013 Da
  • ChemSpider ID610477

More details:

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

(4-Chloro-3-méthylphénoxy)acétate de 4-chloro-3-méthylphényle [French] [ACD/IUPAC Name]
(4-Chloro-3-methyl-phenoxy)-acetic acid 4-chloro-3-methyl-phenyl ester
4-Chlor-3-methylphenyl-(4-chlor-3-methylphenoxy)acetat [German] [ACD/IUPAC Name]
4-Chloro-3-methylphenyl (4-chloro-3-methylphenoxy)acetate [ACD/IUPAC Name]
Acetic acid, 2-(4-chloro-3-methylphenoxy)-, 4-chloro-3-methylphenyl ester [ACD/Index Name]
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
306279-47-0 [RN]
4-chloro-3-methylphenyl 2-(4-chloro-3-methylphenoxy)acetate
AC1LDSYS
AGN-PC-0JV4RJ
More...

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

AG-690/11451440 [DBID]
BAS 00581154 [DBID]
EU-0035481 [DBID]
ZINC00080475 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 454.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 176.7±27.7 °C
    Index of Refraction: 1.575
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 5.23
    ACD/BCF (pH 5.5): 5525.91
    ACD/KOC (pH 5.5): 16611.34
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5525.91
    ACD/KOC (pH 7.4): 16611.34
    Polar Surface Area: 36 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 251.9±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-007  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.3071
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -4.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6433
   Biowin2 (Non-Linear Model)     :   0.8632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9997  (months      )
   Biowin4 (Primary Survey Model) :   3.2169  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4776
   Biowin6 (MITI Non-Linear Model):   0.1459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9087
 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):  0.00167 Pa (1.25E-005 mm Hg)
  Log Koa (Koawin est  ): 9.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.000733 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.061 
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  0.0554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9618 E-12 cm3/molecule-sec
      Half-Life =     0.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9189
      Log Koc:  3.963 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.630E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.523  hours  
  Kb Half-Life at pH 7:       1.051  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.315 (BCF = 2067)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      795.7  hours   (33.15 days)
    Half-Life from Model Lake :       8831  hours   (368 days)

 Removal In Wastewater Treatment:
    Total removal:              83.34  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.61  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.195           12.9         1000       
   Water     7.26            1.44e+003    1000       
   Soil      57.8            2.88e+003    1000       
   Sediment  34.7            1.3e+004     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement