ChemSpider 2D Image | 2-Isopropyl-5-methylphenyl (2-isopropyl-5-methylphenoxy)acetate | C22H28O3

2-Isopropyl-5-methylphenyl (2-isopropyl-5-methylphenoxy)acetate

  • Molecular FormulaC22H28O3
  • Average mass340.456 Da
  • Monoisotopic mass340.203857 Da
  • ChemSpider ID730704

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

(2-Isopropyl-5-méthylphénoxy)acétate de 2-isopropyl-5-méthylphényle [French] [ACD/IUPAC Name]
2-Isopropyl-5-methylphenyl (2-isopropyl-5-methylphenoxy)acetate [ACD/IUPAC Name]
2-Isopropyl-5-methylphenyl-(2-isopropyl-5-methylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[5-methyl-2-(1-methylethyl)phenoxy]-, 5-methyl-2-(1-methylethyl)phenyl ester [ACD/Index Name]
(5-methyl-2-propan-2-ylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
2-isopropyl-5-methylphenyl 2-(2-isopropyl-5-methylphenoxy)acetate
723756-50-1 [RN]
AC1LHE1Z
AGN-PC-0JWSEI
BUTMKOUKJOHXQX-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/41273682 [DBID]
ZINC00363421 [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: 455.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 195.2±23.3 °C
    Index of Refraction: 1.533
    Molar Refractivity: 101.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.77
    ACD/LogD (pH 5.5): 6.12
    ACD/BCF (pH 5.5): 26351.77
    ACD/KOC (pH 5.5): 50816.04
    ACD/LogD (pH 7.4): 6.12
    ACD/BCF (pH 7.4): 26351.77
    ACD/KOC (pH 7.4): 50816.04
    Polar Surface Area: 36 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 328.2±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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-007  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  0.01023
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -3.427  (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)         :   1.1102
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2295  (months      )
   Biowin4 (Primary Survey Model) :   3.3885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4020
   Biowin6 (MITI Non-Linear Model):   0.2374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5852
 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):  0.000601 Pa (4.51E-006 mm Hg)
  Log Koa (Koawin est  ): 10.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00499 
       Octanol/air (Koa) model:  0.00454 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.153 
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  0.266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.4601 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.545E+004
      Log Koc:  4.932 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.824E+001  L/mol-sec
  Kb Half-Life at pH 8:       5.035  hours  
  Kb Half-Life at pH 7:       2.098  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.565 (BCF = 3.674e+004)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        120  hours   (4.998 days)
    Half-Life from Model Lake :       1463  hours   (60.97 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.0317          3.19         1000       
   Water     1.65            1.44e+003    1000       
   Soil      31.3            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

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