ChemSpider 2D Image | (4-tert-Butylphenyl)acetaldehyde | C12H16O

(4-tert-Butylphenyl)acetaldehyde

  • Molecular FormulaC12H16O
  • Average mass176.255 Da
  • Monoisotopic mass176.120117 Da
  • ChemSpider ID517527

More details:






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

(4-tert-Butylphenyl)acetaldehyde
[4-(2-Methyl-2-propanyl)phenyl]acetaldehyd [German] [ACD/IUPAC Name]
[4-(2-Methyl-2-propanyl)phenyl]acetaldehyde [ACD/IUPAC Name]
[4-(2-Méthyl-2-propanyl)phényl]acétaldéhyde [French] [ACD/IUPAC Name]
109347-45-7 [RN]
2-(4-tert-butylphenyl)acetaldehyde
Benzeneacetaldehyde, 4-(1,1-dimethylethyl)- [ACD/Index Name]
Benzeneethanal, 4-[1,1-dimethylethyl]-
164515-08-6 [RN]
atoms 13 bonds 13
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 257.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 115.6±10.2 °C
Index of Refraction: 1.496
Molar Refractivity: 54.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 345.42
ACD/KOC (pH 5.5): 2283.25
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 345.42
ACD/KOC (pH 7.4): 2283.25
Polar Surface Area: 17 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 186.3±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0149  (Modified Grain method)
    Subcooled liquid VP: 0.0186 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):  64.79
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.334E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -3.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8190
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5450  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6452
   Biowin6 (MITI Non-Linear Model):   0.7299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1178
 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):  2.48 Pa (0.0186 mm Hg)
  Log Koa (Koawin est  ): 6.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  1.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-005 
       Mackay model           :  9.68E-005 
       Octanol/air (Koa) model:  9.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7747 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  430
      Log Koc:  2.633 

 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 = 1.958 (BCF = 90.69)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      56.48  hours   (2.353 days)
    Half-Life from Model Lake :      727.5  hours   (30.31 days)

 Removal In Wastewater Treatment:
    Total removal:              12.59  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.72  percent
    Total to Air:                0.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.407           9.24         1000       
   Water     17.3            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  1.12            8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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