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ChemSpider 2D Image | MFCD00227868 | C22H34O5

MFCD00227868

  • Molecular FormulaC22H34O5
  • Average mass378.502 Da
  • Monoisotopic mass378.240631 Da
  • ChemSpider ID3608598

More details:

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

[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzyl]malonate de diéthyle [French] [ACD/IUPAC Name]
2-(3,5-DI-TERT-BUTYL-4-HYDROXY-BENZYL)-MALONIC ACID DIETHYL ESTER
Diethyl [4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]malonate [ACD/IUPAC Name]
Diethyl-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]malonat [German] [ACD/IUPAC Name]
MFCD00227868
Propanedioic acid, 2-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, diethyl ester [ACD/Index Name]
2-(3,5-Di-tert-butyl-4-hydroxybenzyl)malonic acid diethyl ester
PROPANEDIOIC ACID,[[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]METHYL]-, DIETHYL ESTER

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

Density: 1.0±0.1 g/cm3
Boiling Point: 422.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 130.1±20.8 °C
Index of Refraction: 1.499
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8965.13
ACD/KOC (pH 5.5): 23487.14
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8964.81
ACD/KOC (pH 7.4): 23486.29
Polar Surface Area: 73 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 360.4±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-008  (Modified Grain method)
    Subcooled liquid VP: 8.25E-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):  0.3111
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.645E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -8.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7183
   Biowin2 (Non-Linear Model)     :   0.9788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2004  (months      )
   Biowin4 (Primary Survey Model) :   3.4238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4852
   Biowin6 (MITI Non-Linear Model):   0.2328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4710
 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):  0.00011 Pa (8.25E-007 mm Hg)
  Log Koa (Koawin est  ): 14.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0273 
       Octanol/air (Koa) model:  35.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.496 
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0349 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.591 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.613E+004
      Log Koc:  4.558 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.093 (BCF = 1238)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.082E+007  hours   (8.677E+005 days)
    Half-Life from Model Lake : 2.272E+008  hours   (9.465E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.000372        11.6         1000       
   Water     4.01            1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  35              1.3e+004     0          
     Persistence Time: 4.31e+003 hr

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