ChemSpider 2D Image | decaryiol | C20H34O2

decaryiol

  • Molecular FormulaC20H34O2
  • Average mass306.483 Da
  • Monoisotopic mass306.255890 Da
  • ChemSpider ID8555905

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,4E,8E,12S,16R)-4,8,12,14,14-Pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol [German] [ACD/IUPAC Name]
(1R,4E,8E,12S,16R)-4,8,12,14,14-Pentamethyl-13-oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol [ACD/IUPAC Name]
(1R,4E,8E,12S,16R)-4,8,12,14,14-Pentaméthyl-13-oxabicyclo[10.2.2]hexadéca-4,8-dién-16-ol [French] [ACD/IUPAC Name]
13-Oxabicyclo[10.2.2]hexadeca-4,8-dien-16-ol, 4,8,12,14,14-pentamethyl-, (1R,4E,8E,12S,16R)- [ACD/Index Name]
decaryiol

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

Density: 0.9±0.1 g/cm3
Boiling Point: 410.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±6.0 kJ/mol
Flash Point: 162.0±23.0 °C
Index of Refraction: 1.478
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 5.96
ACD/BCF (pH 5.5): 19818.21
ACD/KOC (pH 5.5): 41440.50
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 19818.21
ACD/KOC (pH 7.4): 41440.50
Polar Surface Area: 29 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 328.6±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-008  (Modified Grain method)
    Subcooled liquid VP: 4.91E-007 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):  0.1889
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-007  atm-m3/mole
   Group Method:   6.00E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.732E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -5.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0451
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2489  (months      )
   Biowin4 (Primary Survey Model) :   3.2184  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2756
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2630
 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):  6.55E-005 Pa (4.91E-007 mm Hg)
  Log Koa (Koawin est  ): 11.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0458 
       Octanol/air (Koa) model:  0.0684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.623 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  0.845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.5858 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 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): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1897
      Log Koc:  3.278 

 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 = 4.065 (BCF = 1.161e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7539  hours   (314.1 days)
    Half-Life from Model Lake : 8.239E+004  hours   (3433 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00295         0.249        1000       
   Water     2.5             1.44e+003    1000       
   Soil      34.8            2.88e+003    1000       
   Sediment  62.7            1.3e+004     0          
     Persistence Time: 4.02e+003 hr

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