ChemSpider 2D Image | (2E)-2-Hexadecen-1-ol | C16H32O

(2E)-2-Hexadecen-1-ol

  • Molecular FormulaC16H32O
  • Average mass240.425 Da
  • Monoisotopic mass240.245316 Da
  • ChemSpider ID4515186

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Hexadecen-1-ol [ACD/IUPAC Name]
(2E)-2-Hexadecen-1-ol [German] [ACD/IUPAC Name]
(2E)-2-Hexadécén-1-ol [French] [ACD/IUPAC Name]
26993-32-8 [RN]
2-Hexadecen-1-ol, (2E)- [ACD/Index Name]
(2E)-HEXADEC-2-EN-1-OL|(2E)-HEXADEC-2-EN-1-OL
(E)-2-Hexadecen-1-ol
(E)-hexadec-2-en-1-ol
113026-97-4 [RN]
2-Hexadecen-1-ol [ACD/Index Name] [ACD/IUPAC Name]
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 323.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.5±6.0 kJ/mol
Flash Point: 141.6±6.1 °C
Index of Refraction: 1.460
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 6.59
ACD/BCF (pH 5.5): 59978.04
ACD/KOC (pH 5.5): 91552.14
ACD/LogD (pH 7.4): 6.59
ACD/BCF (pH 7.4): 59978.04
ACD/KOC (pH 7.4): 91552.14
Polar Surface Area: 20 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 283.8±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-006  (Modified Grain method)
    Subcooled liquid VP: 1.43E-005 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):  0.234
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15839 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-004  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.774E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -1.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9002
   Biowin2 (Non-Linear Model)     :   0.9280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1262  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8994  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8132
   Biowin6 (MITI Non-Linear Model):   0.9045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7624
 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):  0.00191 Pa (1.43E-005 mm Hg)
  Log Koa (Koawin est  ): 8.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00157 
       Octanol/air (Koa) model:  7.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0538 
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.00602 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.4044 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  84.0044 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.680 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.528 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3786
      Log Koc:  3.578 

 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 = 2.820 (BCF = 660.4)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.000263 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.034  hours
    Half-Life from Model Lake :      184.9  hours   (7.706 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.62  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0608          1.3          1000       
   Water     4.99            360          1000       
   Soil      32.5            720          1000       
   Sediment  62.5            3.24e+003    0          
     Persistence Time: 1.07e+003 hr

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