ChemSpider 2D Image | (2S,5E)-2,6,10-Trimethyl-5,9-undecadien-1-ol | C14H26O

(2S,5E)-2,6,10-Trimethyl-5,9-undecadien-1-ol

  • Molecular FormulaC14H26O
  • Average mass210.356 Da
  • Monoisotopic mass210.198364 Da
  • ChemSpider ID5384730

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S,5E)-2,6,10-Trimethyl-5,9-undecadien-1-ol [ACD/IUPAC Name]
(2S,5E)-2,6,10-Trimethyl-5,9-undecadien-1-ol [German] [ACD/IUPAC Name]
(2S,5E)-2,6,10-Triméthyl-5,9-undécadién-1-ol [French] [ACD/IUPAC Name]
5,9-Undecadien-1-ol, 2,6,10-trimethyl-, (2S,5E)- [ACD/Index Name]
24048-14-4 [RN]

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

ZINC02575149 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 305.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.3±6.0 kJ/mol
Flash Point: 109.3±18.3 °C
Index of Refraction: 1.470
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1781.90
ACD/KOC (pH 5.5): 7388.90
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1781.90
ACD/KOC (pH 7.4): 7388.90
Polar Surface Area: 20 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 244.3±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000176  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.306
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-004  atm-m3/mole
   Group Method:   2.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -2.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8061
   Biowin2 (Non-Linear Model)     :   0.7576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8943  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4579
   Biowin6 (MITI Non-Linear Model):   0.4108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4676
 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):  0.0235 Pa (0.000176 mm Hg)
  Log Koa (Koawin est  ): 7.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  7.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0046 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.000601 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.3307 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 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): 0.00736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  719.3
      Log Koc:  2.857 

 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 = 3.428 (BCF = 2679)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.000183 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6.12  hours
    Half-Life from Model Lake :      188.4  hours   (7.849 days)

 Removal In Wastewater Treatment:
    Total removal:              86.45  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    85.00  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0249          0.26         1000       
   Water     12.5            360          1000       
   Soil      57.3            720          1000       
   Sediment  30.2            3.24e+003    0          
     Persistence Time: 604 hr

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