ChemSpider 2D Image | (1E)-3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol | C15H24O

(1E)-3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID4941456
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Methyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol
(1E)-3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol [ACD/IUPAC Name]
(1E)-3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol [German] [ACD/IUPAC Name]
(1E)-3-Méthyl-1-(2,6,6-triméthyl-1-cyclohexén-1-yl)-1,4-pentadién-3-ol [French] [ACD/IUPAC Name]
(1E)-3-Methyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol
1,4-Pentadien-3-ol, 3-methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)- [ACD/Index Name]
1,4-Pentadien-3-ol, 3-methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (1E)- [ACD/Index Name]
(1E)-3-methyl-1-(2,6,6-trimethyl-1-cyclohexenyl)-3-penta-1,4-dienol
(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
(4E)-3-METHYL-5-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)PENTA-1,4-DIEN-3-OL
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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: 315.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.5±6.0 kJ/mol
Flash Point: 115.5±15.6 °C
Index of Refraction: 1.534
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3058.11
ACD/KOC (pH 5.5): 10876.33
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3058.11
ACD/KOC (pH 7.4): 10876.32
Polar Surface Area: 20 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 232.2±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000203 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):  2.437
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.801 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 :   4.10E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.757E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -2.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2748
   Biowin2 (Non-Linear Model)     :   0.0275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2229  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2836
   Biowin6 (MITI Non-Linear Model):   0.1083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8783
 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):  0.0271 Pa (0.000203 mm Hg)
  Log Koa (Koawin est  ): 8.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  4.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00399 
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.00329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.4023 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.428 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.355000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.047 Min
   Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  467.8
      Log Koc:  2.670 

 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 = 3.500 (BCF = 3162)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.71  hours
    Half-Life from Model Lake :      372.2  hours   (15.51 days)

 Removal In Wastewater Treatment:
    Total removal:              87.66  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.76  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00906         0.291        1000       
   Water     7.26            900          1000       
   Soil      50.6            1.8e+003     1000       
   Sediment  42.2            8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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