ChemSpider 2D Image | 4-Chloro-2-isopropyl-5-methylphenyl 4-(2-methyl-2-propanyl)benzoate | C21H25ClO2

4-Chloro-2-isopropyl-5-methylphenyl 4-(2-methyl-2-propanyl)benzoate

  • Molecular FormulaC21H25ClO2
  • Average mass344.875 Da
  • Monoisotopic mass344.154297 Da
  • ChemSpider ID2798032

More details:

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

4-(2-Méthyl-2-propanyl)benzoate de 4-chloro-2-isopropyl-5-méthylphényle [French] [ACD/IUPAC Name]
4-Chlor-2-isopropyl-5-methylphenyl-4-(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
4-Chloro-2-isopropyl-5-methylphenyl 4-(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
Benzoic acid, 4-(1,1-dimethylethyl)-, 4-chloro-5-methyl-2-(1-methylethyl)phenyl ester [ACD/Index Name]
(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-tert-butylbenzoate
4-chloro-2-isopropyl-5-methylphenyl 4-(tert-butyl)benzoate
4-chloro-2-isopropyl-5-methylphenyl 4-tert-butylbenzoate
666214-32-0 [RN]
AC1MSJVR
AGN-PC-0KWHBN
More...

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

AN-652/41793070 [DBID]
ZINC04659229 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 448.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 228.5±24.2 °C
    Index of Refraction: 1.543
    Molar Refractivity: 100.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.69
    ACD/LogD (pH 5.5): 6.94
    ACD/BCF (pH 5.5): 110780.58
    ACD/KOC (pH 5.5): 142038.39
    ACD/LogD (pH 7.4): 6.94
    ACD/BCF (pH 7.4): 110780.58
    ACD/KOC (pH 7.4): 142038.39
    Polar Surface Area: 26 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 36.5±3.0 dyne/cm
    Molar Volume: 317.8±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) =  7.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-007  (Modified Grain method)
    Subcooled liquid VP: 7.71E-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):  0.002141
       log Kow used: 7.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.60  (KowWin est)
  Log Kaw used:  -2.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5005
   Biowin2 (Non-Linear Model)     :   0.4028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0088  (months      )
   Biowin4 (Primary Survey Model) :   3.1233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1867
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1521
 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):  0.00103 Pa (7.71E-006 mm Hg)
  Log Koa (Koawin est  ): 10.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00292 
       Octanol/air (Koa) model:  0.00454 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0954 
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  0.266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7585 E-12 cm3/molecule-sec
      Half-Life =     1.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.629E+005
      Log Koc:  5.212 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.317E-001  L/mol-sec
  Kb Half-Life at pH 8:      24.187  days   
  Kb Half-Life at pH 7:     241.870  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.985 (BCF = 9660)
       log Kow used: 7.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.53  hours
    Half-Life from Model Lake :      401.5  hours   (16.73 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.174           26.3         1000       
   Water     1.41            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement