ChemSpider 2D Image | (3beta,5alpha,9xi,14xi,25R)-Furost-20(22)-en-3,26-diol | C27H44O3

(3β,5α,9ξ,14ξ,25R)-Furost-20(22)-en-3,26-diol

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID17466983

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(3β,5α,9ξ,14ξ,25R)-Furost-20(22)-en-3,26-diol [ACD/IUPAC Name]
(3β,5α,9ξ,14ξ,25R)-Furost-20(22)-en-3,26-diol [German] [ACD/IUPAC Name]
(3β,5α,9ξ,14ξ,25R)-Furost-20(22)-én-3,26-diol [French] [ACD/IUPAC Name]
Furost-20(22)-en-3,26-diol, (3β,5α,9ξ,14ξ,25R)- [ACD/Index Name]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 538.6±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±6.0 kJ/mol
    Flash Point: 279.6±25.4 °C
    Index of Refraction: 1.533
    Molar Refractivity: 121.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.24
    ACD/LogD (pH 5.5): 6.17
    ACD/BCF (pH 5.5): 28768.49
    ACD/KOC (pH 5.5): 54109.97
    ACD/LogD (pH 7.4): 6.17
    ACD/BCF (pH 7.4): 28768.49
    ACD/KOC (pH 7.4): 54109.97
    Polar Surface Area: 50 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 390.6±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-013  (Modified Grain method)
    Subcooled liquid VP: 8.31E-011 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):  0.03907
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0333 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -5.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1514
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1655  (months      )
   Biowin4 (Primary Survey Model) :   3.1889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2757
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9142
 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):  1.11E-008 Pa (8.31E-011 mm Hg)
  Log Koa (Koawin est  ): 10.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  271 
       Octanol/air (Koa) model:  0.0129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.509 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.1801 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   240.296875 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      6.867 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8140
      Log Koc:  3.911 

 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 = 3.619 (BCF = 4164)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6325  hours   (263.6 days)
    Half-Life from Model Lake : 6.917E+004  hours   (2882 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.00163         0.105        1000       
   Water     4.78            1.44e+003    1000       
   Soil      44.9            2.88e+003    1000       
   Sediment  50.3            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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