ChemSpider 2D Image | Kikkanol F | C15H26O3

Kikkanol F

  • Molecular FormulaC15H26O3
  • Average mass254.365 Da
  • Monoisotopic mass254.188202 Da
  • ChemSpider ID8508017

  • 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,2R,3S,6E)-6-(Hydroxymethyl)-3-isopropyl-10-methylen-6-cyclodecen-1,2-diol [German] [ACD/IUPAC Name]
(1R,2R,3S,6E)-6-(Hydroxymethyl)-3-isopropyl-10-methylene-6-cyclodecene-1,2-diol [ACD/IUPAC Name]
(1R,2R,3S,6E)-6-(Hydroxyméthyl)-3-isopropyl-10-méthylène-6-cyclodécène-1,2-diol [French] [ACD/IUPAC Name]
6-Cyclodecene-1,2-diol, 6-(hydroxymethyl)-10-methylene-3-(1-methylethyl)-, (1R,2R,3S,6E)- [ACD/Index Name]
Kikkanol F
Kikkanol D

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

Density: 1.1±0.1 g/cm3
Boiling Point: 399.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.2±6.0 kJ/mol
Flash Point: 183.6±22.5 °C
Index of Refraction: 1.521
Molar Refractivity: 73.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.06
ACD/KOC (pH 5.5): 886.11
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.06
ACD/KOC (pH 7.4): 886.11
Polar Surface Area: 61 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 240.5±5.0 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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-009  (Modified Grain method)
    Subcooled liquid VP: 5.63E-008 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):  52.97
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18567 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 :   7.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.008E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -5.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1026
   Biowin2 (Non-Linear Model)     :   0.9399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1170  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8691  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5732
   Biowin6 (MITI Non-Linear Model):   0.3114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3531
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.51E-006 Pa (5.63E-008 mm Hg)
  Log Koa (Koawin est  ): 8.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  9.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.00731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.8036 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.4
      Log Koc:  2.088 

 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 = 1.667 (BCF = 46.49)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.219E+004  hours   (508 days)
    Half-Life from Model Lake : 1.331E+005  hours   (5547 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.0447          0.439        1000       
   Water     25.2            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.48            3.24e+003    0          
     Persistence Time: 463 hr

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