ChemSpider 2D Image | 2-Hydroxy-2-(2-hydroxy-4-methylphenyl)-1,3-propanediyl bis(2-methylpropanoate) | C18H26O6

2-Hydroxy-2-(2-hydroxy-4-methylphenyl)-1,3-propanediyl bis(2-methylpropanoate)

  • Molecular FormulaC18H26O6
  • Average mass338.395 Da
  • Monoisotopic mass338.172943 Da
  • ChemSpider ID13921536

More details:






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

2-Hydroxy-2-(2-hydroxy-4-methylphenyl)-1,3-propandiyl-bis(2-methylpropanoat) [German] [ACD/IUPAC Name]
2-Hydroxy-2-(2-hydroxy-4-methylphenyl)-1,3-propanediyl bis(2-methylpropanoate) [ACD/IUPAC Name]
Bis(2-méthylpropanoate) de 2-hydroxy-2-(2-hydroxy-4-méthylphényl)-1,3-propanediyle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, 2-hydroxy-2-(2-hydroxy-4-methylphenyl)-1,3-propanediyl ester [ACD/Index Name]
22518-08-7 [RN]
2-hydroxy-2-(2-hydroxy-4-methylphenyl)propane-1,3-diyl bis(2-methylpropanoate)
8-hydroxy-9,10-diisobutyryloxythymol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 458.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 156.6±19.2 °C
Index of Refraction: 1.521
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 103.84
ACD/KOC (pH 5.5): 965.89
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.30
ACD/KOC (pH 7.4): 960.85
Polar Surface Area: 93 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 291.6±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  291.6
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -13.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9214
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5899
   Biowin6 (MITI Non-Linear Model):   0.4852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3298
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 16.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  6.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.0212 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  234
      Log Koc:  2.369 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.892E-002  L/mol-sec
  Kb Half-Life at pH 8:     277.429  days   
  Kb Half-Life at pH 7:       7.596  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.092 (BCF = 12.37)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+012  hours   (5.79E+010 days)
    Half-Life from Model Lake : 1.516E+013  hours   (6.317E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       4.88e-008       2.18         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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