ChemSpider 2D Image | KK3528000 | C8H16O

KK3528000

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID19315

More details:






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

(2-Hydroxyethyl)cyclohexane
224-672-1 [EINECS]
2-Cyclohexylethanol [ACD/IUPAC Name]
2-Cyclohexylethanol [German] [ACD/IUPAC Name]
2-Cyclohexyléthanol [French] [ACD/IUPAC Name]
4442-79-9 [RN]
Cyclohexaneethanol [ACD/Index Name]
KK3528000
β-Cyclohexylethyl alcohol
[4442-79-9]
More...

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

653AOK9PUO [DBID]
MFCD00001525 [DBID]
29270_FLUKA [DBID]
AI3-03883 [DBID]
AIDS017539 [DBID]
AIDS-017539 [DBID]
BRN 1848152 [DBID]
C105104_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 30157 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-00309]
    • Safety:

      20/21/22 Novochemy [NC-00309]
      20/21/36/37/39 Novochemy [NC-00309]
      21/22 Alfa Aesar B20782
      23-36/37-60 Alfa Aesar B20782
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20782
      GHS07 Biosynth W-109973
      GHS07; GHS09 Novochemy [NC-00309]
      H302; H312 Biosynth W-109973
      H302-H312 Alfa Aesar B20782
      H304; H332; H403 Novochemy [NC-00309]
      P280 Biosynth W-109973
      P280-P301+P312-P312-P363-P322-P501a Alfa Aesar B20782
      P332+P313; P305+P351+P338 Novochemy [NC-00309]
      R52/53 Novochemy [NC-00309]
      Warning Alfa Aesar B20782
      Warning Biosynth W-109973
      Warning Novochemy [NC-00309]
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar B20782
  • Gas Chromatography
    • Retention Index (Kovats):

      1123 (estimated with error: 41) NIST Spectra mainlib_114868, replib_233734, replib_152933, replib_298461
    • Retention Index (Normal Alkane):

      1098 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4442799; Active phase: OV-101; Data type: Normal alkane RI; Authors: Krings, U.; Banavara, D.S.; Berger, R.G., Thin layer high vacuum distillation to isolate the flavor of high-fat food, Eur. Food Res. Technol., 217, 2003, 70-73., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4442799; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1668 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 4442799; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Krings, U.; Banavara, D.S.; Berger, R.G., Thin layer high vacuum distillation to isolate the flavor of high-fat food, Eur. Food Res. Technol., 217, 2003, 70-73., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 4442799; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 208.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 51.7±6.0 kJ/mol
Flash Point: 86.7±0.0 °C
Index of Refraction: 1.457
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.36
ACD/KOC (pH 5.5): 371.80
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.36
ACD/KOC (pH 7.4): 371.80
Polar Surface Area: 20 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 141.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0454  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -20 deg C
    BP  (exp database):  208 deg C
    VP  (exp database):  1.66E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1752
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5031.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-006  atm-m3/mole
   Group Method:   5.35E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.372E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -3.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8452
   Biowin2 (Non-Linear Model)     :   0.9094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0758  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7922  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7017
   Biowin6 (MITI Non-Linear Model):   0.8508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4602
 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):  22.1 Pa (0.166 mm Hg)
  Log Koa (Koawin est  ): 6.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-007 
       Octanol/air (Koa) model:  2.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-006 
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  2.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2492 E-12 cm3/molecule-sec
      Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.89
      Log Koc:  1.461 

 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 = 1.317 (BCF = 20.75)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      125.1  hours   (5.211 days)
    Half-Life from Model Lake :       1459  hours   (60.81 days)

 Removal In Wastewater Treatment:
    Total removal:               3.78  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.37  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.39            15.8         1000       
   Water     26.4            360          1000       
   Soil      72              720          1000       
   Sediment  0.224           3.24e+003    0          
     Persistence Time: 451 hr




                    

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