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Search term: MF = 'C_{18}H_{32}O'
ChemSpider 2D Image | (5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-ol | C18H32O

(5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-ol

  • Molecular FormulaC18H32O
  • Average mass264.446 Da
  • Monoisotopic mass264.245331 Da
  • ChemSpider ID14301124

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-ol [German] [ACD/IUPAC Name]
(5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-ol [ACD/IUPAC Name]
(5E,9E)-6,10,14-Triméthyl-5,9,13-pentadécatrién-2-ol [French] [ACD/IUPAC Name]
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-ol
5,9,13-Pentadecatrien-2-ol, 6,10,14-trimethyl-, (5E,9E)- [ACD/Index Name]
(5E,9E)-6,10,14-Trimethyl-pentadeca-5,9,13-trien-2-ol
587888-42-4 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 367.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.1±6.0 kJ/mol
Flash Point: 122.4±15.6 °C
Index of Refraction: 1.482
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14904.98
ACD/KOC (pH 5.5): 33795.45
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14904.98
ACD/KOC (pH 7.4): 33795.45
Polar Surface Area: 20 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 303.8±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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-006  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04819
       log Kow used: 7.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-004  atm-m3/mole
   Group Method:   3.54E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.192E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -1.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7804
   Biowin2 (Non-Linear Model)     :   0.5918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7747  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3530
   Biowin6 (MITI Non-Linear Model):   0.1908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3405
 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):  0.000959 Pa (7.19E-006 mm Hg)
  Log Koa (Koawin est  ): 8.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  0.000151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.0119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.0602 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.796 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6977
      Log Koc:  3.844 

 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 = 4.582 (BCF = 3.819e+004)
       log Kow used: 7.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00059 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.273  hours
    Half-Life from Model Lake :      172.1  hours   (7.169 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.00716         0.173        1000       
   Water     4.04            360          1000       
   Soil      29.2            720          1000       
   Sediment  66.8            3.24e+003    0          
     Persistence Time: 1.19e+003 hr

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