ChemSpider 2D Image | MFCD24849365 | C18H24O5

MFCD24849365

  • Molecular FormulaC18H24O5
  • Average mass320.380 Da
  • Monoisotopic mass320.162384 Da
  • ChemSpider ID9647499

More details:

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

10-isobutyryloxy-8,9-epoxythymol isobutyrate
2-{2-[(Isobutyryloxy)methyl]-2-oxiranyl}-5-methylphenyl 2-methylpropanoate [ACD/IUPAC Name]
2-{2-[(Isobutyryloxy)methyl]-2-oxiranyl}-5-methylphenyl-2-methylpropanoat [German] [ACD/IUPAC Name]
22518-06-5 [RN]
2-Méthylpropanoate de 2-{2-[(isobutyryloxy)méthyl]-2-oxiranyl}-5-méthylphényle [French] [ACD/IUPAC Name]
5-methyl-2-(2-{[(2-methylpropanoyl)oxy]methyl}oxiran-2-yl)phenyl 2-methylpropanoate
MFCD24849365
Propanoic acid, 2-methyl-, 5-methyl-2-[2-[(2-methyl-1-oxopropoxy)methyl]oxiranyl]phenyl ester [ACD/Index Name]
(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate
10-?Isobutyryloxy-?8,?9-?epoxythymol isobutyrate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 418.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 181.8±28.8 °C
Index of Refraction: 1.512
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.19
ACD/KOC (pH 5.5): 974.89
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.19
ACD/KOC (pH 7.4): 974.89
Polar Surface Area: 65 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 285.1±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-005  (Modified Grain method)
    Subcooled liquid VP: 8.56E-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):  8.755
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4668
   Biowin2 (Non-Linear Model)     :   0.8852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5511
   Biowin6 (MITI Non-Linear Model):   0.4188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8138
 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):  0.0114 Pa (8.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000263 
       Octanol/air (Koa) model:  0.0165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0094 
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.569 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9351 E-12 cm3/molecule-sec
      Half-Life =     0.768 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.1
      Log Koc:  2.456 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.119E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.474  days   
  Kb Half-Life at pH 7:     194.745  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 = 2.029 (BCF = 107)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.317E+005  hours   (3.466E+004 days)
    Half-Life from Model Lake : 9.074E+006  hours   (3.781E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.00926         18.4         1000       
   Water     11.6            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.927           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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