ChemSpider 2D Image | (3E,7Z)-1,5,5,8-Tetramethyl-3,7-cycloundecadien-1-ol | C15H26O

(3E,7Z)-1,5,5,8-Tetramethyl-3,7-cycloundecadien-1-ol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID4519166

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E,7Z)-1,5,5,8-Tetramethyl-3,7-cycloundecadien-1-ol [ACD/IUPAC Name]
(3E,7Z)-1,5,5,8-Tetramethyl-3,7-cycloundecadien-1-ol [German] [ACD/IUPAC Name]
(3E,7Z)-1,5,5,8-Tétraméthyl-3,7-cycloundécadién-1-ol [French] [ACD/IUPAC Name]
3,7-Cycloundecadien-1-ol, 1,5,5,8-tetramethyl-, (3E,7Z)- [ACD/Index Name]
1,5,5,8-Tetramethyl-3,7-cycloundecadien-1-ol [ACD/IUPAC Name]
3,7-Cycloundecadien-1-ol, 1,5,5,8-tetramethyl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 307.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.5±6.0 kJ/mol
Flash Point: 131.0±20.1 °C
Index of Refraction: 1.466
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2156.15
ACD/KOC (pH 5.5): 8469.23
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2156.15
ACD/KOC (pH 7.4): 8469.23
Polar Surface Area: 20 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 253.5±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000112 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):  2.03
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.001E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -2.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2738
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3047
   Biowin6 (MITI Non-Linear Model):   0.1480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9713
 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):  0.0149 Pa (0.000112 mm Hg)
  Log Koa (Koawin est  ): 8.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  3.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0072 
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.00283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.0528 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Fraction sorbed to airborne particulates (phi): 0.0115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  977.2
      Log Koc:  2.990 

 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 = 3.562 (BCF = 3645)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.76  hours
    Half-Life from Model Lake :      307.9  hours   (12.83 days)

 Removal In Wastewater Treatment:
    Total removal:              88.69  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.77  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0139          0.452        1000       
   Water     6.57            900          1000       
   Soil      49              1.8e+003     1000       
   Sediment  44.5            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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