ChemSpider 2D Image | 4-Octylbenzaldehyde | C15H22O

4-Octylbenzaldehyde

  • Molecular FormulaC15H22O
  • Average mass218.335 Da
  • Monoisotopic mass218.167068 Da
  • ChemSpider ID2016429

More details:

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

49763-66-8 [RN]
4-Octylbenzaldehyd [German] [ACD/IUPAC Name]
4-Octylbenzaldehyde [ACD/IUPAC Name]
4-Octylbenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-octyl- [ACD/Index Name]
MFCD00041872 [MDL number]
n-Octylbenzaldehyde
4-N-Octylbenxzldehyde
4-N-OCTYLBENZALDEHYDE
4-OCTYLBENZALDEHYDE|4-OCTYLBENZALDEHYDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 325.2±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±3.0 kJ/mol
    Flash Point: 128.0±5.4 °C
    Index of Refraction: 1.516
    Molar Refractivity: 70.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 5.75
    ACD/BCF (pH 5.5): 13856.51
    ACD/KOC (pH 5.5): 32076.29
    ACD/LogD (pH 7.4): 5.75
    ACD/BCF (pH 7.4): 13856.51
    ACD/KOC (pH 7.4): 32076.29
    Polar Surface Area: 17 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 233.0±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000281  (Modified Grain method)
    Subcooled liquid VP: 0.000736 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):  0.4807
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-004  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -2.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0913
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9625  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9299  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7481
   Biowin6 (MITI Non-Linear Model):   0.8720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2138
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0981 Pa (0.000736 mm Hg)
  Log Koa (Koawin est  ): 8.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-005 
       Octanol/air (Koa) model:  2.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0011 
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  0.00222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0037 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4025
      Log Koc:  3.605 

 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 = 2.685 (BCF = 484.5)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.846  hours
    Half-Life from Model Lake :      165.9  hours   (6.911 days)

 Removal In Wastewater Treatment:
    Total removal:              90.48  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.08  percent
    Total to Air:                0.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.664           9.17         1000       
   Water     9.14            360          1000       
   Soil      48.5            720          1000       
   Sediment  41.7            3.24e+003    0          
     Persistence Time: 714 hr

    Click to predict properties on the Chemicalize site


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