ChemSpider 2D Image | 2-(3,5-Di-tert-butyl-4-hydroxyphenyl)-2-hydroxymalonic acid | C17H24O6

2-(3,5-Di-tert-butyl-4-hydroxyphenyl)-2-hydroxymalonic acid

  • Molecular FormulaC17H24O6
  • Average mass324.369 Da
  • Monoisotopic mass324.157288 Da
  • ChemSpider ID342875

More details:

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

2-(3,5-Di-tert-butyl-4-hydroxyphenyl)-2-hydroxymalonic acid
Acide hydroxy[4-hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]malonique [French] [ACD/IUPAC Name]
Hydroxy[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]malonic acid [ACD/IUPAC Name]
Hydroxy[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]malonsäure [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-hydroxy- [ACD/Index Name]

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

AIDS148224 [DBID]
AIDS-148224 [DBID]
NCI60_028525 [DBID]
NSC679745 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 440.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 234.1±25.2 °C
Index of Refraction: 1.559
Molar Refractivity: 83.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 258.2±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-012  (Modified Grain method)
    Subcooled liquid VP: 3.73E-010 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):  9776
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.869E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -14.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3025
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3954
   Biowin6 (MITI Non-Linear Model):   0.0740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3806
 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):  4.97E-008 Pa (3.73E-010 mm Hg)
  Log Koa (Koawin est  ): 16.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.3 
       Octanol/air (Koa) model:  8.26E+003 
   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 =  16.6779 E-12 cm3/molecule-sec
      Half-Life =     0.641 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.696 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    :  548.4
      Log Koc:  2.739 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.962E+013  hours   (1.234E+012 days)
    Half-Life from Model Lake : 3.231E+014  hours   (1.346E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       1.25e-006       15.4         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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