ChemSpider 2D Image | Bourgeonal | C13H18O


  • Molecular FormulaC13H18O
  • Average mass190.281 Da
  • Monoisotopic mass190.135757 Da
  • ChemSpider ID58364

More details:

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

18127-01-0 [RN]
242-016-2 [EINECS]
3-[4-(2-Methyl-2-propanyl)phenyl]propanal [ACD/IUPAC Name]
3-[4-(2-Methyl-2-propanyl)phenyl]propanal [German] [ACD/IUPAC Name]
3-[4-(2-Méthyl-2-propanyl)phényl]propanal [French] [ACD/IUPAC Name]
Benzenepropanal, 4-(1,1-dimethylethyl)- [ACD/Index Name]
p-tert-Butylhydrocinnamic aldehyde

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

BRN 2439407 [DBID]
MFCD00169819 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 265.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 115.8±10.2 °C
Index of Refraction: 1.494
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 500.24
ACD/KOC (pH 5.5): 2976.30
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 500.24
ACD/KOC (pH 7.4): 2976.30
Polar Surface Area: 17 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 202.8±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00499  (Modified Grain method)
    Subcooled liquid VP: 0.00781 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):  21.05
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-005  atm-m3/mole
   Group Method:   3.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.935E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -3.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8123
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6529
   Biowin6 (MITI Non-Linear Model):   0.7347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0918
 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):  1.04 Pa (0.00781 mm Hg)
  Log Koa (Koawin est  ): 7.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-006 
       Octanol/air (Koa) model:  2.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000104 
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  0.000222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5785 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  793.1
      Log Koc:  2.899 

 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 = 2.336 (BCF = 216.6)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      209.6  hours   (8.732 days)
    Half-Life from Model Lake :       2402  hours   (100.1 days)

 Removal In Wastewater Treatment:
    Total removal:              27.53  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.08  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.325           8.13         1000       
   Water     16.9            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  3.47            8.1e+003     0          
     Persistence Time: 1.09e+003 hr


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