ChemSpider 2D Image | PENTAERYTHRITOL 3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMATE | C22H36O6

PENTAERYTHRITOL 3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMATE

  • Molecular FormulaC22H36O6
  • Average mass396.518 Da
  • Monoisotopic mass396.251190 Da
  • ChemSpider ID14359434

More details:

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

26347-98-8 [RN]
3-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]propanoate de 3-hydroxy-2,2-bis(hydroxyméthyl)propyle [French] [ACD/IUPAC Name]
3-Hydroxy-2,2-bis(hydroxymethyl)propyl 3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanoate [ACD/IUPAC Name]
3-Hydroxy-2,2-bis(hydroxymethyl)propyl-3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester [ACD/Index Name]
PENTAERYTHRITOL 3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMATE
3-hydroxy-2,2-bis(hydroxymethyl)propyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate

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

A8VXR0397K [DBID]
UNII:A8VXR0397K [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: 502.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 162.0±22.2 °C
    Index of Refraction: 1.534
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 538.17
    ACD/KOC (pH 5.5): 3136.15
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 538.17
    ACD/KOC (pH 7.4): 3136.11
    Polar Surface Area: 107 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 349.1±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-014  (Modified Grain method)
    Subcooled liquid VP: 2.16E-012 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):  5.428
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1483.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-015  atm-m3/mole
   Group Method:   1.41E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -13.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8278
   Biowin2 (Non-Linear Model)     :   0.7553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8370
   Biowin6 (MITI Non-Linear Model):   0.6461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1759
 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):  2.88E-010 Pa (2.16E-012 mm Hg)
  Log Koa (Koawin est  ): 17.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+004 
       Octanol/air (Koa) model:  2.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1591 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1196
      Log Koc:  3.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.660E-002  L/mol-sec
  Kb Half-Life at pH 8:     301.566  days   
  Kb Half-Life at pH 7:       8.256  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.223 (BCF = 16.71)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.888E+011  hours   (2.453E+010 days)
    Half-Life from Model Lake : 6.424E+012  hours   (2.676E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.00843         7.74         1000       
   Water     11.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.24            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement