ChemSpider 2D Image | 3-tert-Butylbenzaldehyde | C11H14O

3-tert-Butylbenzaldehyde

  • Molecular FormulaC11H14O
  • Average mass162.228 Da
  • Monoisotopic mass162.104462 Da
  • ChemSpider ID8368088

More details:






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

23039-28-3 [RN]
3-(1,1-Dimethylethyl)benzaldehyde
3-(2-Methyl-2-propanyl)benzaldehyd [German] [ACD/IUPAC Name]
3-(2-Methyl-2-propanyl)benzaldehyde [ACD/IUPAC Name]
3-(2-Méthyl-2-propanyl)benzaldéhyde [French] [ACD/IUPAC Name]
3-tert-Butylbenzaldehyde
Benzaldehyde, 3-(1,1-dimethylethyl)- [ACD/Index Name]
[23039-28-3]
'23039-28-3
3-(tert-butyl)benzaldehyde
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-10833]
    • Safety:

      20/21/22 Novochemy [NC-10833]
      20/21/36/37/39 Novochemy [NC-10833]
      GHS07; GHS09 Novochemy [NC-10833]
      H332; H403 Novochemy [NC-10833]
      IRRITANT Matrix Scientific 081526
      P309+P311; P211; P242 Novochemy [NC-10833]
      R52/53 Novochemy [NC-10833]
      Warning Novochemy [NC-10833]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 228.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 92.0±4.9 °C
Index of Refraction: 1.525
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 376.47
ACD/KOC (pH 5.5): 2428.34
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 376.47
ACD/KOC (pH 7.4): 2428.34
Polar Surface Area: 17 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 167.8±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0457  (Modified Grain method)
    Subcooled liquid VP: 0.0458 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):  54.18
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-005  atm-m3/mole
   Group Method:   6.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.801E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -2.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7710
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7426
   Biowin6 (MITI Non-Linear Model):   0.8211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0040
 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):  6.11 Pa (0.0458 mm Hg)
  Log Koa (Koawin est  ): 6.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E-007 
       Octanol/air (Koa) model:  7.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-005 
       Mackay model           :  3.93E-005 
       Octanol/air (Koa) model:  5.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5588 E-12 cm3/molecule-sec
      Half-Life =     0.547 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.2
      Log Koc:  2.368 

 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 = 2.087 (BCF = 122.2)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.45  hours
    Half-Life from Model Lake :      253.5  hours   (10.56 days)

 Removal In Wastewater Treatment:
    Total removal:              18.50  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.63  percent
    Total to Air:                2.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.65            13.1         1000       
   Water     14.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  1.43            8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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