ChemSpider 2D Image | 3,5-Di-tert-butylsalicylaldehyde | C15H22O2

3,5-Di-tert-butylsalicylaldehyde

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID599518

More details:






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

2-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzaldehyd [German] [ACD/IUPAC Name]
2-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzaldehyde [ACD/IUPAC Name]
2-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzaldéhyde [French] [ACD/IUPAC Name]
3,5-di-tert-Butyl Salicylaldehyde
3,5-di-tert-butyl-2-hydroxybenzaldehyde
3,5-Di-tert-butyl-2-hydroxybenzolcarbaldehyd
3,5-Di-tert-butylsalicylaldehyde [Wiki]
Benzaldehyde, 3,5-bis(1,1-dimethylethyl)-2-hydroxy- [ACD/Index Name]
[37942-07-7]
2-hydroxy-3,5-di-tert-butylbenzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

140414_ALDRICH [DBID]
MFCD00191998 [DBID]
ZINC00056444 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 277.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 116.1±18.5 °C
Index of Refraction: 1.528
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3202.66
ACD/KOC (pH 5.5): 11241.72
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3189.49
ACD/KOC (pH 7.4): 11195.50
Polar Surface Area: 37 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 232.9±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  1.16
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-005  atm-m3/mole
   Group Method:   1.65E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.226E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -3.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6686
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6447
   Biowin6 (MITI Non-Linear Model):   0.5368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2974
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 9.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  0.000347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.027 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3264 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2808
      Log Koc:  3.448 

 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 = 3.336 (BCF = 2168)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      78.17  hours   (3.257 days)
    Half-Life from Model Lake :      981.1  hours   (40.88 days)

 Removal In Wastewater Treatment:
    Total removal:              91.28  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.49  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.223           12           1000       
   Water     4.91            900          1000       
   Soil      38.9            1.8e+003     1000       
   Sediment  56              8.1e+003     0          
     Persistence Time: 2.24e+003 hr




                    

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