ChemSpider 2D Image | 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)pent-1-en-3-ol | C14H24O

1-(2,6,6-trimethyl-1-cyclohexen-1-yl)pent-1-en-3-ol

  • Molecular FormulaC14H24O
  • Average mass208.340 Da
  • Monoisotopic mass208.182709 Da
  • ChemSpider ID4942001
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-ol [ACD/IUPAC Name]
(1E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-ol [German] [ACD/IUPAC Name]
(1E)-1-(2,6,6-Triméthyl-1-cyclohexén-1-yl)-1-pentén-3-ol [French] [ACD/IUPAC Name]
1-(2,6,6-trimethyl-1-cyclohexen-1-yl)pent-1-en-3-ol
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)- [ACD/Index Name]
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (1E)- [ACD/Index Name]
(1E)-1-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)PENT-1-EN-3-OL
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-ol [ACD/IUPAC Name]
68259-41-6 [RN]
93840-90-5 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 298.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.5±6.0 kJ/mol
Flash Point: 110.0±15.0 °C
Index of Refraction: 1.526
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1579.43
ACD/KOC (pH 5.5): 6777.72
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1579.43
ACD/KOC (pH 7.4): 6777.72
Polar Surface Area: 20 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 220.9±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000215 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):  5.256
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.71 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 :   4.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.762E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -2.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6232
   Biowin2 (Non-Linear Model)     :   0.3647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3930
   Biowin6 (MITI Non-Linear Model):   0.2866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3306
 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):  0.0287 Pa (0.000215 mm Hg)
  Log Koa (Koawin est  ): 7.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00377 
       Mackay model           :  0.0083 
       Octanol/air (Koa) model:  0.00159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.2533 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.080 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.670013 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   Fraction sorbed to airborne particulates (phi): 0.00603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  318.8
      Log Koc:  2.503 

 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 = 3.256 (BCF = 1802)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.84  hours
    Half-Life from Model Lake :      359.3  hours   (14.97 days)

 Removal In Wastewater Treatment:
    Total removal:              81.78  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.78  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       0.0024          0.0625       1000       
   Water     9.63            900          1000       
   Soil      60.6            1.8e+003     1000       
   Sediment  29.7            8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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