ChemSpider 2D Image | 2-[4-(2-Methyl-2-propanyl)phenyl]-2-oxoethyl 5-chloro-2-methoxybenzoate | C20H21ClO4

2-[4-(2-Methyl-2-propanyl)phenyl]-2-oxoethyl 5-chloro-2-methoxybenzoate

  • Molecular FormulaC20H21ClO4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5569995

More details:

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

2-[4-(2-Methyl-2-propanyl)phenyl]-2-oxoethyl 5-chloro-2-methoxybenzoate [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenyl]-2-oxoethyl-5-chlor-2-methoxybenzoat [German] [ACD/IUPAC Name]
5-Chloro-2-méthoxybenzoate de 2-[4-(2-méthyl-2-propanyl)phényl]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-chloro-2-methoxy-, 2-[4-(1,1-dimethylethyl)phenyl]-2-oxoethyl ester [ACD/Index Name]

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

ZINC04445066 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-008  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.1573
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-009  atm-m3/mole
   Group Method:   1.77E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.485E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -6.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5223
   Biowin2 (Non-Linear Model)     :   0.5052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0426  (months      )
   Biowin4 (Primary Survey Model) :   3.2922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4777
   Biowin6 (MITI Non-Linear Model):   0.1467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9028
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 12.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3979 E-12 cm3/molecule-sec
      Half-Life =     1.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4515
      Log Koc:  3.655 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.735E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.148  days   
  Kb Half-Life at pH 7:      21.477  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.544 (BCF = 350.1)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.006E+005  hours   (1.252E+004 days)
    Half-Life from Model Lake : 3.279E+006  hours   (1.366E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0202          30.6         1000       
   Water     5               1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  28.8            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

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