ChemSpider 2D Image | 2-Isopropyl-5-methylphenyl 4-(2-methyl-2-propanyl)benzoate | C21H26O2

2-Isopropyl-5-methylphenyl 4-(2-methyl-2-propanyl)benzoate

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID1369542

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

2-Isopropyl-5-methylphenyl 4-(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
2-Isopropyl-5-methylphenyl-4-(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)benzoate de 2-isopropyl-5-méthylphényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1,1-dimethylethyl)-, 5-methyl-2-(1-methylethyl)phenyl ester [ACD/Index Name]
(5-methyl-2-propan-2-ylphenyl) 4-tert-butylbenzoate
2-isopropyl-5-methylphenyl 4-(tert-butyl)benzoate
2-isopropyl-5-methylphenyl 4-tert-butylbenzoate
5-METHYL-2-(PROPAN-2-YL)PHENYL 4-TERT-BUTYLBENZOATE
666817-63-6 [RN]
AC1LWE5N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/41793147 [DBID]
ZINC02061801 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 430.5±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 182.0±23.1 °C
    Index of Refraction: 1.535
    Molar Refractivity: 95.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.08
    ACD/LogD (pH 5.5): 6.57
    ACD/BCF (pH 5.5): 57486.94
    ACD/KOC (pH 5.5): 88813.93
    ACD/LogD (pH 7.4): 6.57
    ACD/BCF (pH 7.4): 57486.94
    ACD/KOC (pH 7.4): 88813.93
    Polar Surface Area: 26 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 305.9±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-006  (Modified Grain method)
    Subcooled liquid VP: 2.19E-005 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):  0.01219
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.367E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -2.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6993
   Biowin2 (Non-Linear Model)     :   0.8920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2912
   Biowin6 (MITI Non-Linear Model):   0.1107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8453
 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):  0.00292 Pa (2.19E-005 mm Hg)
  Log Koa (Koawin est  ): 9.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.000771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0358 
       Mackay model           :  0.0759 
       Octanol/air (Koa) model:  0.0581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1458 E-12 cm3/molecule-sec
      Half-Life =     0.814 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.853E+004
      Log Koc:  4.994 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.662E-001  L/mol-sec
  Kb Half-Life at pH 8:      48.259  days   
  Kb Half-Life at pH 7:       1.321  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.657 (BCF = 4.544e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.31  hours
    Half-Life from Model Lake :      325.6  hours   (13.57 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.238           19.5         1000       
   Water     2.16            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.2            8.1e+003     0          
     Persistence Time: 3.01e+003 hr

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