ChemSpider 2D Image | {2-[2-(Isobutyryloxy)-4-methylphenyl]-2-oxiranyl}methyl 2-methylbutanoate | C19H26O5

{2-[2-(Isobutyryloxy)-4-methylphenyl]-2-oxiranyl}methyl 2-methylbutanoate

  • Molecular FormulaC19H26O5
  • Average mass334.407 Da
  • Monoisotopic mass334.178009 Da
  • ChemSpider ID314387

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

(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylbutanoate
[2-[4-Methyl-2-(2-methyl-1-oxopropoxy)phenyl]-2-oxiranyl]methyl 2-methylbutanoate
{2-[2-(Isobutyryloxy)-4-methylphenyl]-2-oxiranyl}methyl 2-methylbutanoate [ACD/IUPAC Name]
{2-[2-(Isobutyryloxy)-4-methylphenyl]-2-oxiranyl}methyl-2-methylbutanoat [German] [ACD/IUPAC Name]
22518-07-6 [RN]
2-Méthylbutanoate de {2-[2-(isobutyryloxy)-4-méthylphényl]-2-oxiranyl}méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, [2-[4-methyl-2-(2-methyl-1-oxopropoxy)phenyl]oxiranyl]methyl ester [ACD/Index Name]
10-Isovaleryloxy-8,9-epoxythymol-3-isovalerate
3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene
8,?9-?Epoxy-?3-?isobutyryloxy-?10-?(2-?methylbutanoyl)?thymol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC604987 [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: 431.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 187.0±28.8 °C
Index of Refraction: 1.510
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 239.48
ACD/KOC (pH 5.5): 1756.67
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 239.48
ACD/KOC (pH 7.4): 1756.67
Polar Surface Area: 65 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 301.6±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-005  (Modified Grain method)
    Subcooled liquid VP: 4.52E-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):  2.75
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.760E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -7.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4601
   Biowin2 (Non-Linear Model)     :   0.8634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5588
   Biowin6 (MITI Non-Linear Model):   0.4248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7878
 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):  0.00603 Pa (4.52E-005 mm Hg)
  Log Koa (Koawin est  ): 11.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000498 
       Octanol/air (Koa) model:  0.0392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  0.758 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2222 E-12 cm3/molecule-sec
      Half-Life =     0.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  552.8
      Log Koc:  2.743 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.023E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.942  days   
  Kb Half-Life at pH 7:     199.418  days   

  Total Ka (acid-catalyzed) at 25 deg C :  5.816E+000  L/mol-sec
  Ka Half-Life at pH 7:      13.794  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.407 (BCF = 255.5)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.373E+005  hours   (2.655E+004 days)
    Half-Life from Model Lake : 6.953E+006  hours   (2.897E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.012           16.9         1000       
   Water     11              900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  2.85            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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