ChemSpider 2D Image | 1,18-Octadecanediol | C18H38O2

1,18-Octadecanediol

  • Molecular FormulaC18H38O2
  • Average mass286.493 Da
  • Monoisotopic mass286.287170 Da
  • ChemSpider ID454051

More details:

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

1,18-Octadecandiol [German] [ACD/IUPAC Name]
1,18-Octadecanediol [ACD/Index Name] [ACD/IUPAC Name]
1,18-Octadécanediol [French] [ACD/IUPAC Name]
3155-43-9 [RN]
Octadecane-1,18-diol
[3155-43-9] [RN]
1,18-octadecane-diol
1,18-octadecanediol|octadecane-1,18-diol
AC1LAUEO
AG-F-05245
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 397.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.9±6.0 kJ/mol
Flash Point: 169.1±13.6 °C
Index of Refraction: 1.464
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4460.62
ACD/KOC (pH 5.5): 14250.51
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4460.62
ACD/KOC (pH 7.4): 14250.51
Polar Surface Area: 40 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 320.7±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-009  (Modified Grain method)
    Subcooled liquid VP: 8.9E-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):  0.0303
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-005  atm-m3/mole
   Group Method:   1.41E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.866E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9286
   Biowin2 (Non-Linear Model)     :   0.7642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8860  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0716
   Biowin6 (MITI Non-Linear Model):   0.9819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5694
 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):  1.19E-005 Pa (8.9E-008 mm Hg)
  Log Koa (Koawin est  ): 9.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  0.00225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9305 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  718.4
      Log Koc:  2.856 

 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 = 2.927 (BCF = 844.6)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      82.96  hours   (3.457 days)
    Half-Life from Model Lake :       1047  hours   (43.62 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       0.224           8.3          1000       
   Water     4.49            360          1000       
   Soil      33.8            720          1000       
   Sediment  61.5            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

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