ChemSpider 2D Image | 5-tert-Butyl-2-hydroxybenzaldehyde | C11H14O2

5-tert-Butyl-2-hydroxybenzaldehyde

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID1216912

More details:






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

2-Hydroxy-5-(2-methyl-2-propanyl)benzaldehyd [German] [ACD/IUPAC Name]
2-Hydroxy-5-(2-methyl-2-propanyl)benzaldehyde [ACD/IUPAC Name]
2-Hydroxy-5-(2-méthyl-2-propanyl)benzaldéhyde [French] [ACD/IUPAC Name]
5-tert-Butyl-2-hydroxybenzaldehyde
Benzaldehyde, 5-(1,1-dimethylethyl)-2-hydroxy- [ACD/Index Name]
2725-53-3 [RN]
5- tert -Butyl-2-hydroxy-benzaldehyde
5-(tert-butyl)-2-hydroxybenzaldehyde
5-(tert-butyl)-2-hydroxybenzenecarbaldehyde
5-t-Butyl-2-hydroxybenzaldehyde
More...

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

477532_ALDRICH [DBID]
ZINC01387078 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Linear):

      1602 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 80 C; End T: 250 C; CAS no: 2725533; Active phase: SE-30; Substrate: GasChrom Q; Data type: Linear RI; Authors: Staniewski, J., Gas chromatographic analysis of some hydroxyoxime extractants of metals, Chem. Anal. (Warsaw), 36(2), 1991, 325-333.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 252.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 104.0±14.4 °C
Index of Refraction: 1.554
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.60
ACD/KOC (pH 5.5): 1730.34
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 213.12
ACD/KOC (pH 7.4): 1571.90
Polar Surface Area: 37 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 166.2±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000399  (Modified Grain method)
    Subcooled liquid VP: 0.0012 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):  96.55
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  493.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-006  atm-m3/mole
   Group Method:   7.56E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.691E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -3.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8792
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6719  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7510
   Biowin6 (MITI Non-Linear Model):   0.8069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1801
 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):  0.16 Pa (0.0012 mm Hg)
  Log Koa (Koawin est  ): 7.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-005 
       Octanol/air (Koa) model:  1.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000677 
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.000878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6860 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  385.5
      Log Koc:  2.586 

 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 = 2.316 (BCF = 206.9)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      173.5  hours   (7.23 days)
    Half-Life from Model Lake :       2005  hours   (83.54 days)

 Removal In Wastewater Treatment:
    Total removal:              26.71  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.23  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.336           8.37         1000       
   Water     17              900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  3.32            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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