ChemSpider 2D Image | MFCD00021073 | C23H38O2

MFCD00021073

  • Molecular FormulaC23H38O2
  • Average mass346.547 Da
  • Monoisotopic mass346.287170 Da
  • ChemSpider ID2634507

More details:

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

4-(Hexadecyloxy)benzaldehyd [German] [ACD/IUPAC Name]
4-(Hexadecyloxy)benzaldehyde [ACD/IUPAC Name]
4-(Hexadécyloxy)benzaldéhyde [French] [ACD/IUPAC Name]
4-Hexadecyloxybenzaldehyde
59117-18-9 [RN]
Benzaldehyde, 4-(hexadecyloxy)- [ACD/Index Name]
MFCD00021073
4-hexadecoxybenzaldehyde
4-hexadecyloxy-benzaldehyde
p-(cetyloxy)benzaldehyde

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 461.6±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 167.1±14.8 °C
    Index of Refraction: 1.498
    Molar Refractivity: 109.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 1
    ACD/LogP: 9.67
    ACD/LogD (pH 5.5): 9.37
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 2981346.50
    ACD/LogD (pH 7.4): 9.37
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 2981346.50
    Polar Surface Area: 26 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 34.9±3.0 dyne/cm
    Molar Volume: 372.7±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) =  9.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 2.01E-006 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):  9.823e-005
       log Kow used: 9.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9386e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-005  atm-m3/mole
   Group Method:   3.88E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.060E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.16  (KowWin est)
  Log Kaw used:  -2.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1075
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0623
   Biowin6 (MITI Non-Linear Model):   0.9715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7475
 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):  0.000268 Pa (2.01E-006 mm Hg)
  Log Koa (Koawin est  ): 11.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.288 
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2608 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.261E+005
      Log Koc:  5.354 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.00388 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.181  hours
    Half-Life from Model Lake :      179.9  hours   (7.495 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0646          4.82         1000       
   Water     1.88            900          1000       
   Soil      28.9            1.8e+003     1000       
   Sediment  69.1            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

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