ChemSpider 2D Image | Sorbic alcohol | C6H10O

Sorbic alcohol

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID556559

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

(2E,4E)-2,4-Hexadien-1-ol [German] [ACD/IUPAC Name]
(2E,4E)-2,4-Hexadien-1-ol [ACD/IUPAC Name]
(2E,4E)-2,4-Hexadién-1-ol [French] [ACD/IUPAC Name]
(2E,4E)-Hexa-2,4-dien-1-ol
(E,E)-2,4-Hexadien-1-ol
17102-64-6 [RN]
1719722 [Beilstein]
2,4-Hexadien-1-ol, (2E,4E)- [ACD/Index Name]
2,4-Hexadien-1-ol, (E,E)-
241-173-4 [EINECS]
More...

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

11CF2E3HNG [DBID]
183059_ALDRICH [DBID]
3922 [DBID]
52482_FLUKA [DBID]
AI3-30249 [DBID]
UNII:11CF2E3HNG [DBID]
UNII-11CF2E3HNG [DBID]
W392200_ALDRICH [DBID]
ZINC02041062 [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: 179.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.4±6.0 kJ/mol
Flash Point: 72.2±0.0 °C
Index of Refraction: 1.473
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.89
ACD/KOC (pH 5.5): 123.84
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.89
ACD/KOC (pH 7.4): 123.84
Polar Surface Area: 20 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 112.3±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.302  (Modified Grain method)
    MP  (exp database):  30.5 deg C
    Subcooled liquid VP: 0.338 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):  2.475e+004
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33545 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 :   1.11E-005  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -3.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9680
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4406  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1047  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6559
   Biowin6 (MITI Non-Linear Model):   0.7789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3034
 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):  45.1 Pa (0.338 mm Hg)
  Log Koa (Koawin est  ): 4.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-008 
       Octanol/air (Koa) model:  1.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-006 
       Mackay model           :  5.33E-006 
       Octanol/air (Koa) model:  1.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.5450 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.86E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.311
      Log Koc:  0.920 

 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 = 0.373 (BCF = 2.359)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      53.27  hours   (2.219 days)
    Half-Life from Model Lake :      664.2  hours   (27.67 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           0.578        1000       
   Water     38.3            208          1000       
   Soil      61.5            416          1000       
   Sediment  0.0807          1.87e+003    0          
     Persistence Time: 236 hr

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