ChemSpider 2D Image | OCTYLDODECANOL | C20H42O

OCTYLDODECANOL

  • Molecular FormulaC20H42O
  • Average mass298.547 Da
  • Monoisotopic mass298.323578 Da
  • ChemSpider ID20125

More details:

Featured data source
The Merck Index Online

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

1-Dodecanol, 2-octyl- [ACD/Index Name]
226-242-9 [EINECS]
2-Octyl-1-dodecanol [ACD/IUPAC Name]
2-Octyl-1-dodecanol [German] [ACD/IUPAC Name]
2-Octyl-1-dodécanol [French] [ACD/IUPAC Name]
2-Octyldodecan-1-ol
2-Octyldodecanol
MFCD01310428 [MDL number]
OCTYLDODECANOL
179606-99-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

461N1O614Y [DBID]
UNII:461N1O614Y [DBID]
464481_ALDRICH [DBID]
AI3-19966 [DBID]
BRN 1763479 [DBID]
Exxal 20 [DBID]
NSC 2405 [DBID]
NSC2405 [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: 357.7±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±6.0 kJ/mol
    Flash Point: 129.7±7.1 °C
    Index of Refraction: 1.452
    Molar Refractivity: 96.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 1
    ACD/LogP: 9.19
    ACD/LogD (pH 5.5): 8.99
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1851652.63
    ACD/LogD (pH 7.4): 8.99
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1851652.63
    Polar Surface Area: 20 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 31.1±3.0 dyne/cm
    Molar Volume: 356.6±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) =  8.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-007  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.001745
       log Kow used: 8.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-004  atm-m3/mole
   Group Method:   2.94E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.123E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.63  (KowWin est)
  Log Kaw used:  -1.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9810
   Biowin2 (Non-Linear Model)     :   0.9727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2960  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7753
   Biowin6 (MITI Non-Linear Model):   0.8958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4502
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 10.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.00275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1858 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.03E+004
      Log Koc:  4.605 

 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 = 1.084 (BCF = 12.12)
       log Kow used: 8.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000929 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.852  hours
    Half-Life from Model Lake :        176  hours   (7.333 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       0.462           8.5          1000       
   Water     5.55            208          1000       
   Soil      31.7            416          1000       
   Sediment  62.3            1.87e+003    0          
     Persistence Time: 698 hr

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