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ChemSpider 2D Image | Methyl 4-[2-(4-chloro-2-methylphenoxy)acetoxy]-3-methoxybenzoate | C18H17ClO6

Methyl 4-[2-(4-chloro-2-methylphenoxy)acetoxy]-3-methoxybenzoate

  • Molecular FormulaC18H17ClO6
  • Average mass364.777 Da
  • Monoisotopic mass364.071381 Da
  • ChemSpider ID527513

More details:

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

4-[2-(4-Chloro-2-méthylphénoxy)acétoxy]-3-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(4-chloro-2-methylphenoxy)-, 2-methoxy-4-methoxycarbonylphenyl ester
Benzoic acid, 4-[[2-(4-chloro-2-methylphenoxy)acetyl]oxy]-3-methoxy-, methyl ester [ACD/Index Name]
Methyl 4-[2-(4-chloro-2-methylphenoxy)acetoxy]-3-methoxybenzoate [ACD/IUPAC Name]
Methyl-4-[2-(4-chlor-2-methylphenoxy)acetoxy]-3-methoxybenzoat [German] [ACD/IUPAC Name]
4-[2-(4-Chloro-2-methyl-phenoxy)-acetoxy]-3-methoxy-benzoic acid methyl ester
Methyl 4-([(4-chloro-2-methylphenoxy)acetyl]oxy)-3-methoxybenzoate
methyl 4-{[(4-chloro-2-methylphenoxy)acetyl]oxy}-3-methoxybenzoate
METHYL 4-{[2-(4-CHLORO-2-METHYLPHENOXY)ACETYL]OXY}-3-METHOXYBENZOATE

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

ZINC04593130 [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: 487.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 181.2±27.7 °C
Index of Refraction: 1.558
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1536.35
ACD/KOC (pH 5.5): 6644.88
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1536.35
ACD/KOC (pH 7.4): 6644.88
Polar Surface Area: 71 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 285.6±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-007  (Modified Grain method)
    Subcooled liquid VP: 2.92E-006 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):  2.18
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.315E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -7.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0583
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8520
   Biowin6 (MITI Non-Linear Model):   0.6920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0560
 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):  0.000389 Pa (2.92E-006 mm Hg)
  Log Koa (Koawin est  ): 11.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00771 
       Octanol/air (Koa) model:  0.0845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.218 
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1395 E-12 cm3/molecule-sec
      Half-Life =     0.756 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.3 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1168
      Log Koc:  3.068 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.397E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.378  hours  
  Kb Half-Life at pH 7:      13.784  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.333 (BCF = 215.3)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.807E+006  hours   (7.527E+004 days)
    Half-Life from Model Lake : 1.971E+007  hours   (8.212E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00587         18.2         1000       
   Water     11.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.27            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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