ChemSpider 2D Image | 4-Acetyl-2-methoxyphenyl (2-isopropyl-5-methylphenoxy)acetate | C21H24O5

4-Acetyl-2-methoxyphenyl (2-isopropyl-5-methylphenoxy)acetate

  • Molecular FormulaC21H24O5
  • Average mass356.412 Da
  • Monoisotopic mass356.162384 Da
  • ChemSpider ID998562

More details:

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

(2-Isopropyl-5-méthylphénoxy)acétate de 4-acétyl-2-méthoxyphényle [French] [ACD/IUPAC Name]
4-Acetyl-2-methoxyphenyl (2-isopropyl-5-methylphenoxy)acetate [ACD/IUPAC Name]
4-Acetyl-2-methoxyphenyl-(2-isopropyl-5-methylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[5-methyl-2-(1-methylethyl)phenoxy]-, 4-acetyl-2-methoxyphenyl ester [ACD/Index Name]
4-acetyl-2-methoxyphenyl [5-methyl-2-(propan-2-yl)phenoxy]acetate
4-acetyl-2-methoxyphenyl 2-[5-methyl-2-(methylethyl)phenoxy]acetate
4-acetyl-2-methoxyphenyl 2-[5-methyl-2-(propan-2-yl)phenoxy]acetate

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

ZINC00940125 [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: 494.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 255.0±16.7 °C
Index of Refraction: 1.540
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2229.25
ACD/KOC (pH 5.5): 8673.77
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2229.25
ACD/KOC (pH 7.4): 8673.77
Polar Surface Area: 62 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 317.3±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-008  (Modified Grain method)
    Subcooled liquid VP: 8.2E-007 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):  0.6733
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.783E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -7.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1320
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6358
   Biowin6 (MITI Non-Linear Model):   0.4897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3459
 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):  0.000109 Pa (8.2E-007 mm Hg)
  Log Koa (Koawin est  ): 12.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  0.521 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.498 
       Mackay model           :  0.687 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3214 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2123
      Log Koc:  3.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.758E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.095  hours  
  Kb Half-Life at pH 7:      10.952  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.999 (BCF = 99.75)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.408E+006  hours   (1.003E+005 days)
    Half-Life from Model Lake : 2.627E+007  hours   (1.095E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00661         3.24         1000       
   Water     9.99            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  9.41            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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