ChemSpider 2D Image | planaxool | C21H32O6

planaxool

  • Molecular FormulaC21H32O6
  • Average mass380.475 Da
  • Monoisotopic mass380.219879 Da
  • ChemSpider ID8605302

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2S,5E,10R,11S,12R,15S,20R)-15-Hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-on [German] [ACD/IUPAC Name]
(1R,2S,5E,10R,11S,12R,15S,20R)-15-Hydroperoxy-2,6,10-trimethyl-13,18,21-trioxatetracyclo[10.6.2.12,11.015,20]henicos-5-en-14-one [ACD/IUPAC Name]
(1R,2S,5E,10R,11S,12R,15S,20R)-15-Hydroperoxy-2,6,10-triméthyl-13,18,21-trioxatétracyclo[10.6.2.12,11.015,20]hénicos-5-én-14-one [French] [ACD/IUPAC Name]
6,15-Epoxy-5,3-(epoxyethano)cyclotetradeca[b]furan-2(3H)-one, 3a,4,5,6,7,8,11,12,13,14,15,15a-dodecahydro-3-hydroperoxy-6,10,14-trimethyl-, (3S,3aR,5R,6S,9E,14R,15S,15aR)- [ACD/Index Name]
planaxool

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.6±6.0 kJ/mol
Flash Point: 190.3±23.6 °C
Index of Refraction: 1.545
Molar Refractivity: 99.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 620.19
ACD/KOC (pH 5.5): 3471.30
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 620.11
ACD/KOC (pH 7.4): 3470.83
Polar Surface Area: 74 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 314.2±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-010  (Modified Grain method)
    Subcooled liquid VP: 5.47E-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):  29.4
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5688 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -9.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3220
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0570  (months      )
   Biowin4 (Primary Survey Model) :   3.2014  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2896
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2501
 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):  7.29E-006 Pa (5.47E-008 mm Hg)
  Log Koa (Koawin est  ): 12.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  0.262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.3656 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4382
      Log Koc:  3.642 

 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 = 1.228 (BCF = 16.89)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.577E+008  hours   (6.573E+006 days)
    Half-Life from Model Lake : 1.721E+009  hours   (7.17E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.000907        0.434        1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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