ChemSpider 2D Image | (2R)-1,2-Hexadecanediol | C16H34O2

(2R)-1,2-Hexadecanediol

  • Molecular FormulaC16H34O2
  • Average mass258.440 Da
  • Monoisotopic mass258.255890 Da
  • ChemSpider ID9131474

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-1,2-Hexadecandiol [German] [ACD/IUPAC Name]
(2R)-1,2-Hexadecanediol [ACD/IUPAC Name]
(2R)-1,2-Hexadécanediol [French] [ACD/IUPAC Name]
(2R)-Hexadecane-1,2-diol
1,2-Hexadecanediol, (2R)- [ACD/Index Name]
61490-71-9 [RN]
"(2R)-HEXADECANE-1,2-DIOL"
(2R)-(+)-1,2-hexadecanediol
(R)-1,2-HEXADECANEDIOL
230-030-1 [EINECS]
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 0.9±0.1 g/cm3
    Boiling Point: 356.1±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±6.0 kJ/mol
    Flash Point: 151.9±13.6 °C
    Index of Refraction: 1.462
    Molar Refractivity: 79.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 5.68
    ACD/BCF (pH 5.5): 12256.95
    ACD/KOC (pH 5.5): 29380.07
    ACD/LogD (pH 7.4): 5.68
    ACD/BCF (pH 7.4): 12256.95
    ACD/KOC (pH 7.4): 29380.07
    Polar Surface Area: 40 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 288.0±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-007  (Modified Grain method)
    Subcooled liquid VP: 9.45E-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):  0.3487
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-006  atm-m3/mole
   Group Method:   1.17E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -3.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0504
   Biowin2 (Non-Linear Model)     :   0.9683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2463  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0028  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9071
   Biowin6 (MITI Non-Linear Model):   0.9528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9023
 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):  0.000126 Pa (9.45E-007 mm Hg)
  Log Koa (Koawin est  ): 9.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  0.000347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.462 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.027 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8461 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.5
      Log Koc:  2.268 

 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 = 2.614 (BCF = 410.9)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      138.1  hours   (5.752 days)
    Half-Life from Model Lake :       1641  hours   (68.37 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.65  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.367           7.81         1000       
   Water     10.8            360          1000       
   Soil      47.7            720          1000       
   Sediment  41.1            3.24e+003    0          
     Persistence Time: 811 hr

    Click to predict properties on the Chemicalize site


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