ChemSpider 2D Image | Octacosanal | C28H56O

Octacosanal

  • Molecular FormulaC28H56O
  • Average mass408.744 Da
  • Monoisotopic mass408.433105 Da
  • ChemSpider ID2341445

More details:

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

22725-64-0 [RN]
Octacosanal [ACD/Index Name] [ACD/IUPAC Name]
Octacosanal [German] [ACD/IUPAC Name]
Octacosanal [French] [ACD/IUPAC Name]
1-octacosanal
montanaldehyde
montanic aldehyde
n-octacosan-1-al
n-octacosanal

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

LMFA06000108 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 410.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 213.4±7.4 °C
Index of Refraction: 1.453
Molar Refractivity: 132.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 1
ACD/LogP: 13.66
ACD/LogD (pH 5.5): 12.08
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.08
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 17 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 488.0±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) =  12.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-008  (Modified Grain method)
    Subcooled liquid VP: 3.36E-007 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):  4.667e-008
       log Kow used: 12.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0876e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-001  atm-m3/mole
   Group Method:   4.77E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.60  (KowWin est)
  Log Kaw used:  0.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9460
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6165  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1927
   Biowin6 (MITI Non-Linear Model):   0.9906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2371
 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):  4.48E-005 Pa (3.36E-007 mm Hg)
  Log Koa (Koawin est  ): 11.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.067 
       Octanol/air (Koa) model:  0.223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.707 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9182 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.224E+007
      Log Koc:  7.088 

 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: 12.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.477 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.066  hours
    Half-Life from Model Lake :      192.1  hours   (8.003 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0534          4.28         1000       
   Water     1.86            900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  68.3            8.1e+003     0          
     Persistence Time: 3.21e+003 hr

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