ChemSpider 2D Image | 4-Hydroxy-3-(2-methyl-2-propanyl)phenyl 2,4-dichlorobenzoate | C17H16Cl2O3

4-Hydroxy-3-(2-methyl-2-propanyl)phenyl 2,4-dichlorobenzoate

  • Molecular FormulaC17H16Cl2O3
  • Average mass339.213 Da
  • Monoisotopic mass338.047638 Da
  • ChemSpider ID731039

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

2,4-Dichlorobenzoate de 4-hydroxy-3-(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
4-Hydroxy-3-(2-methyl-2-propanyl)phenyl 2,4-dichlorobenzoate [ACD/IUPAC Name]
4-Hydroxy-3-(2-methyl-2-propanyl)phenyl-2,4-dichlorbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2,4-dichloro-, 3-(1,1-dimethylethyl)-4-hydroxyphenyl ester [ACD/Index Name]
(3-tert-butyl-4-hydroxyphenyl) 2,4-dichlorobenzoate
129091-90-3 [RN]
3-(tert-butyl)-4-hydroxyphenyl 2,4-dichlorobenzoate
3-tert-butyl-4-hydroxyphenyl 2,4-dichlorobenzoate
AC1LHEUK
AGN-PC-0JWSMV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/42190694 [DBID]
ZINC00363896 [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: 464.6±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: 234.8±28.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 88.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7786.06
    ACD/KOC (pH 5.5): 21232.20
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7781.28
    ACD/KOC (pH 7.4): 21219.14
    Polar Surface Area: 47 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 261.9±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-008  (Modified Grain method)
    Subcooled liquid VP: 6.83E-007 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):  0.3275
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.271E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -7.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3273
   Biowin2 (Non-Linear Model)     :   0.0708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0208  (months      )
   Biowin4 (Primary Survey Model) :   3.1429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2414
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8614
 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):  9.11E-005 Pa (6.83E-007 mm Hg)
  Log Koa (Koawin est  ): 12.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0329 
       Octanol/air (Koa) model:  1.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.543 
       Mackay model           :  0.725 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8885 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.634 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.342E+004
      Log Koc:  4.728 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.367E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.828  days   
  Kb Half-Life at pH 7:     238.277  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.288 (BCF = 1939)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.706E+005  hours   (2.377E+004 days)
    Half-Life from Model Lake : 6.224E+006  hours   (2.593E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.0116          8.31         1000       
   Water     3.18            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  43.4            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

    Click to predict properties on the Chemicalize site


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