ChemSpider 2D Image | 1-Methyl-1-cyclohexen-3-ol | C7H12O

1-Methyl-1-cyclohexen-3-ol

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID80762

More details:






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

1-Methyl-1-cyclohexen-3-ol
21378-21-2 [RN]
244-353-0 [EINECS]
2-Cyclohexen-1-ol, 3-methyl- [ACD/Index Name]
3-Methyl-2-cyclohexen-1-ol [ACD/IUPAC Name]
3-Methyl-2-cyclohexen-1-ol [German] [ACD/IUPAC Name]
3-Méthyl-2-cyclohexén-1-ol [French] [ACD/IUPAC Name]
3-methylcyclohex-2-en-1-ol
[21378-21-2]
20053-41-2 [RN]
More...

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

MFCD00001553 [DBID]
197718_ALDRICH [DBID]
NSC 174669 [DBID]
NSC174669 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      979 (estimated with error: 41) NIST Spectra mainlib_235394, replib_162303
    • Retention Index (Linear):

      941 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 21378212; Active phase: DB-5; Data type: Linear RI; Authors: Konig, W.A.; Joulain, D.; Hochmuth, D.H., GC/MS Library: Terpenoids and Related Constituents of Essential Oils, 2006.) NIST Spectra nist ri
      1552 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 21378212; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Supelcoport; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 199.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.6±6.0 kJ/mol
Flash Point: 71.7±0.0 °C
Index of Refraction: 1.497
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.73
ACD/KOC (pH 5.5): 227.02
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.73
ACD/KOC (pH 7.4): 227.02
Polar Surface Area: 20 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 114.7±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.194  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7198
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21323 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 :   6.75E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.978E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -3.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8529
   Biowin2 (Non-Linear Model)     :   0.9265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1113  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8153  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6178
   Biowin6 (MITI Non-Linear Model):   0.7150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4952
 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):  23.1 Pa (0.173 mm Hg)
  Log Koa (Koawin est  ): 5.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-007 
       Octanol/air (Koa) model:  8.3E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-006 
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  6.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5026 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.290 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.13
      Log Koc:  1.118 

 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 = 0.817 (BCF = 6.555)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      92.95  hours   (3.873 days)
    Half-Life from Model Lake :       1103  hours   (45.95 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0656          0.513        1000       
   Water     32.4            360          1000       
   Soil      67.5            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 402 hr




                    

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