ChemSpider 2D Image | MFCD00087661 | C26H54O

MFCD00087661

  • Molecular FormulaC26H54O
  • Average mass382.706 Da
  • Monoisotopic mass382.417480 Da
  • ChemSpider ID2743487

More details:

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

5-Butyl-5-docosanol [German] [ACD/IUPAC Name]
5-Butyl-5-docosanol [ACD/IUPAC Name]
5-Butyl-5-docosanol [French] [ACD/IUPAC Name]
5-Docosanol, 5-butyl- [ACD/Index Name]
86734-21-6 [RN]
MFCD00087661
5-Butyldocosan-5-ol

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

Density: 0.8±0.1 g/cm3
Boiling Point: 422.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±6.0 kJ/mol
Flash Point: 191.6±10.0 °C
Index of Refraction: 1.457
Molar Refractivity: 124.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 12.20
ACD/LogD (pH 5.5): 11.17
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.17
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 20 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 455.3±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) =  11.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-009  (Modified Grain method)
    Subcooled liquid VP: 3.01E-008 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):  1.789e-006
       log Kow used: 11.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1961e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-003  atm-m3/mole
   Group Method:   2.08E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.053E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.53  (KowWin est)
  Log Kaw used:  -0.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7067
   Biowin2 (Non-Linear Model)     :   0.7993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0363  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9493  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7296
   Biowin6 (MITI Non-Linear Model):   0.7995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1183
 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):  4.01E-006 Pa (3.01E-008 mm Hg)
  Log Koa (Koawin est  ): 12.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  0.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7936 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.298E+006
      Log Koc:  6.113 

 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: 11.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.00509 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.221  hours
    Half-Life from Model Lake :      188.3  hours   (7.845 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       0.172           6.45         1000       
   Water     3.59            360          1000       
   Soil      30.9            720          1000       
   Sediment  65.3            3.24e+003    0          
     Persistence Time: 1.32e+003 hr

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