ChemSpider 2D Image | [6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methanol | C14H24O

[6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methanol

  • Molecular FormulaC14H24O
  • Average mass208.340 Da
  • Monoisotopic mass208.182709 Da
  • ChemSpider ID4324186

More details:

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

[6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methanol [ACD/IUPAC Name]
[6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methanol [German] [ACD/IUPAC Name]
[6-Méthyl-4-(4-méthyl-3-pentén-1-yl)-3-cyclohexén-1-yl]méthanol [French] [ACD/IUPAC Name]
3-Cyclohexene-1-methanol, 6-methyl-4-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
[6-METHYL-4-(4-METHYLPENT-3-EN-1-YL)CYCLOHEX-3-EN-1-YL]METHANOL
[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol
101098-86-6 [RN]
AC1NP6AS
AGN-PC-0LNHP6
MCULE-7281449678
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 290.7±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±6.0 kJ/mol
    Flash Point: 105.4±17.8 °C
    Index of Refraction: 1.477
    Molar Refractivity: 66.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1103.67
    ACD/KOC (pH 5.5): 5244.00
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1103.67
    ACD/KOC (pH 7.4): 5244.00
    Polar Surface Area: 20 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 29.1±3.0 dyne/cm
    Molar Volume: 233.3±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-005  (Modified Grain method)
    Subcooled liquid VP: 8.57E-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):  4.882
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-005  atm-m3/mole
   Group Method:   3.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.459E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -2.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8071
   Biowin2 (Non-Linear Model)     :   0.7628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8987  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4796
   Biowin6 (MITI Non-Linear Model):   0.2959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4999
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0114 Pa (8.57E-005 mm Hg)
  Log Koa (Koawin est  ): 7.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000263 
       Octanol/air (Koa) model:  1.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00939 
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.00143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.5405 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.677 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  786
      Log Koc:  2.895 

 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 = 3.285 (BCF = 1926)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      219.3  hours   (9.137 days)
    Half-Life from Model Lake :       2513  hours   (104.7 days)

 Removal In Wastewater Treatment:
    Total removal:              82.66  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.92  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0205          0.259        1000       
   Water     16.2            360          1000       
   Soil      56.6            720          1000       
   Sediment  27.2            3.24e+003    0          
     Persistence Time: 612 hr

    Click to predict properties on the Chemicalize site


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