ChemSpider 2D Image | 1,1-Octacosanediol | C28H58O2

1,1-Octacosanediol

  • Molecular FormulaC28H58O2
  • Average mass426.759 Da
  • Monoisotopic mass426.443695 Da
  • ChemSpider ID4982959

More details:

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

1,1-Octacosandiol [German] [ACD/IUPAC Name]
1,1-Octacosanediol [ACD/Index Name] [ACD/IUPAC Name]
1,1-Octacosanediol [French] [ACD/Index Name] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL469406/
kotodiol
octacosane-1,1-diol

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

AIDS342053 [DBID]
AIDS-342053 [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: 516.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.8±6.0 kJ/mol
Flash Point: 200.6±17.2 °C
Index of Refraction: 1.467
Molar Refractivity: 134.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 1
ACD/LogP: 12.24
ACD/LogD (pH 5.5): 10.84
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.84
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 40 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 486.1±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) =  12.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-013  (Modified Grain method)
    Subcooled liquid VP: 6.16E-011 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):  5.414e-008
       log Kow used: 12.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8604e-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 :   2.07E-004  atm-m3/mole
   Group Method:   2.28E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.532E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.40  (KowWin est)
  Log Kaw used:  -2.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9703
   Biowin2 (Non-Linear Model)     :   0.7365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7600  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9993
   Biowin6 (MITI Non-Linear Model):   0.9644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2142
 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):  8.21E-009 Pa (6.16E-011 mm Hg)
  Log Koa (Koawin est  ): 14.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  365 
       Octanol/air (Koa) model:  72.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1533 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.743E+005
      Log Koc:  5.438 

 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: 12.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.000207 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.951  hours
    Half-Life from Model Lake :        260  hours   (10.83 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       0.118           3.88         1000       
   Water     3.63            360          1000       
   Soil      30.1            720          1000       
   Sediment  66.2            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

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