ChemSpider 2D Image | 4-Chloro-3,5-dimethylphenyl 3-(4-tert-butylphenyl)propanoate | C21H25ClO2

4-Chloro-3,5-dimethylphenyl 3-(4-tert-butylphenyl)propanoate

  • Molecular FormulaC21H25ClO2
  • Average mass344.875 Da
  • Monoisotopic mass344.154297 Da
  • ChemSpider ID12170291

More details:

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

3-[4-(2-Méthyl-2-propanyl)phényl]propanoate de 4-chloro-3,5-diméthylphényle [French] [ACD/IUPAC Name]
4-Chlor-3,5-dimethylphenyl-3-[4-(2-methyl-2-propanyl)phenyl]propanoat [German] [ACD/IUPAC Name]
4-Chloro-3,5-dimethylphenyl 3-(4-tert-butylphenyl)propanoate
4-Chloro-3,5-dimethylphenyl 3-[4-(2-methyl-2-propanyl)phenyl]propanoate [ACD/IUPAC Name]
Benzenepropanoic acid, 4-(1,1-dimethylethyl)-, 4-chloro-3,5-dimethylphenyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 452.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 231.3±24.2 °C
Index of Refraction: 1.544
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.81
ACD/LogD (pH 5.5): 6.60
ACD/BCF (pH 5.5): 60962.77
ACD/KOC (pH 5.5): 92625.51
ACD/LogD (pH 7.4): 6.60
ACD/BCF (pH 7.4): 60962.77
ACD/KOC (pH 7.4): 92625.51
Polar Surface Area: 26 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 315.5±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) =  7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-007  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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):  0.002961
       log Kow used: 7.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.123E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.44  (KowWin est)
  Log Kaw used:  -3.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5552
   Biowin2 (Non-Linear Model)     :   0.5457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9340  (months      )
   Biowin4 (Primary Survey Model) :   3.0547  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2308
   Biowin6 (MITI Non-Linear Model):   0.0428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3792
 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):  0.000695 Pa (5.21E-006 mm Hg)
  Log Koa (Koawin est  ): 10.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00432 
       Octanol/air (Koa) model:  0.0102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  0.45 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0927 E-12 cm3/molecule-sec
      Half-Life =     0.884 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.78E+005
      Log Koc:  5.250 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.228E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.534  days   
  Kb Half-Life at pH 7:      65.340  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.211 (BCF = 1.625e+004)
       log Kow used: 7.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      69.01  hours   (2.876 days)
    Half-Life from Model Lake :      908.6  hours   (37.86 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.145           21.2         1000       
   Water     1.43            1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.82e+003 hr

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