ChemSpider 2D Image | 4356 | C6H12O

4356

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID4447565
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-Hexen-1-ol [ACD/IUPAC Name]
(3E)-3-Hexen-1-ol [German] [ACD/IUPAC Name]
(3E)-3-Hexén-1-ol [French] [ACD/IUPAC Name]
(3E)-Hex-3-en-1-ol
208-860-0 [EINECS]
3-Hexen-1-ol [ACD/Index Name] [ACD/IUPAC Name]
3-Hexen-1-ol, (3E)- [ACD/Index Name]
3-HEXENE-1-OL
3-Hexenol
4356
More...

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

MFCD00002960 [DBID]
224715_ALDRICH [DBID]
AI3-25091 [DBID]
AI3-34794 [DBID]
W507806_ALDRICH [DBID]
ZINC01531144 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 156.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.8±6.0 kJ/mol
Flash Point: 44.4±0.0 °C
Index of Refraction: 1.443
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.13
ACD/KOC (pH 5.5): 142.03
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.13
ACD/KOC (pH 7.4): 142.03
Polar Surface Area: 20 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 118.7±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.937  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  156.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.6e+004
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-005  atm-m3/mole
   Group Method:   5.11E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.718E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -3.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9670
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4361  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1017  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7363
   Biowin6 (MITI Non-Linear Model):   0.8811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5025
 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):  112 Pa (0.838 mm Hg)
  Log Koa (Koawin est  ): 4.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-008 
       Octanol/air (Koa) model:  1.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.7E-007 
       Mackay model           :  2.15E-006 
       Octanol/air (Koa) model:  1.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.8110 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.4110 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.043 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.823 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): 1.56E-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 = 0.538 (BCF = 3.454)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      38.82  hours   (1.618 days)
    Half-Life from Model Lake :      507.5  hours   (21.14 days)

 Removal In Wastewater Treatment:
    Total removal:               2.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.329           1.51         1000       
   Water     36              208          1000       
   Soil      63.5            416          1000       
   Sediment  0.0847          1.87e+003    0          
     Persistence Time: 240 hr




                    

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