ChemSpider 2D Image | 1-[4-(2-Methyl-2-propanyl)phenyl]-1-oxo-2-propanyl 4-chloro-2-hydroxybenzoate | C20H21ClO4

1-[4-(2-Methyl-2-propanyl)phenyl]-1-oxo-2-propanyl 4-chloro-2-hydroxybenzoate

  • Molecular FormulaC20H21ClO4
  • Average mass360.831 Da
  • Monoisotopic mass360.112823 Da
  • ChemSpider ID3150545

More details:

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

1-[4-(2-Methyl-2-propanyl)phenyl]-1-oxo-2-propanyl 4-chloro-2-hydroxybenzoate [ACD/IUPAC Name]
1-[4-(2-Methyl-2-propanyl)phenyl]-1-oxo-2-propanyl-4-chlorsalicylat [German] [ACD/IUPAC Name]
4-Chloro-2-hydroxybenzoate de 1-[4-(2-méthyl-2-propanyl)phényl]-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-2-hydroxy-, 2-[4-(1,1-dimethylethyl)phenyl]-1-methyl-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 498.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 255.3±28.7 °C
Index of Refraction: 1.569
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8503.01
ACD/KOC (pH 5.5): 22277.80
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 1695.53
ACD/KOC (pH 7.4): 4442.27
Polar Surface Area: 64 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 297.2±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-009  (Modified Grain method)
    Subcooled liquid VP: 9.66E-008 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):  0.06712
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -6.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5062
   Biowin2 (Non-Linear Model)     :   0.2110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1572  (months      )
   Biowin4 (Primary Survey Model) :   3.2548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2466
   Biowin6 (MITI Non-Linear Model):   0.0421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1919
 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):  1.29E-005 Pa (9.66E-008 mm Hg)
  Log Koa (Koawin est  ): 12.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  1.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7880 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.698E+004
      Log Koc:  4.230 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.374E+001  L/mol-sec
  Kb Half-Life at pH 8:       5.705  hours  
  Kb Half-Life at pH 7:       2.377  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.401 (BCF = 2515)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+005  hours   (4251 days)
    Half-Life from Model Lake : 1.113E+006  hours   (4.639E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.0523          8.92         1000       
   Water     1.91            1.44e+003    1000       
   Soil      38              2.88e+003    1000       
   Sediment  60              1.3e+004     0          
     Persistence Time: 4.77e+003 hr

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