ChemSpider 2D Image | zeorin | C30H52O2

zeorin

  • Molecular FormulaC30H52O2
  • Average mass444.733 Da
  • Monoisotopic mass444.396729 Da
  • ChemSpider ID140607
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(6α)-Hopane-6,22-diol [ACD/IUPAC Name]
(6α)-Hopane-6,22-diol [French] [ACD/IUPAC Name]
1H-Cyclopenta[a]chrysene-3-methanol, eicosahydro-7-hydroxy-α,α,5a,5b,8,8,11a,13b-octamethyl-, (3S,3aS,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bS)- [ACD/Index Name]
22570-53-2 [RN]
zeorin
(6S,9S,20S,1R,2R,14R)-6-(1-Hydroxy-isopropyl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicosan-20-ol
[22570-53-2]
A'-Neogammacerane-6,22-diol, (6α)-
A'-Neogammacerane-6,22-diol,(6a)-
MFCD04972115
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS094977 [DBID]
AIDS-094977 [DBID]
  • Miscellaneous
    • Chemical Class:

      A hopanoid that is hopane substituted by hydroxy groups at positions 6 and 22 (the (6<stereo>alpha</stereo>)-stereoisomer). It has been isolated from the fungi <ital>Aschersonia</ital> and <ital>Hypo crella</ital>. ChEBI CHEBI:67966

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 515.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.6±6.0 kJ/mol
Flash Point: 206.4±17.2 °C
Index of Refraction: 1.521
Molar Refractivity: 133.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 9.10
ACD/LogD (pH 5.5): 8.06
ACD/BCF (pH 5.5): 784260.25
ACD/KOC (pH 5.5): 576533.06
ACD/LogD (pH 7.4): 8.06
ACD/BCF (pH 7.4): 784260.25
ACD/KOC (pH 7.4): 576533.06
Polar Surface Area: 40 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 438.3±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) =  8.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-012  (Modified Grain method)
    Subcooled liquid VP: 2.91E-010 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):  0.0001781
       log Kow used: 8.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-006  atm-m3/mole
   Group Method:   1.99E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.14  (KowWin est)
  Log Kaw used:  -3.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4090
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1036  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4149  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2311
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6365
 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):  3.88E-008 Pa (2.91E-010 mm Hg)
  Log Koa (Koawin est  ): 11.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.3 
       Octanol/air (Koa) model:  0.136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9816 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.262E+005
      Log Koc:  5.354 

 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 = 3.242 (BCF = 1744)
       log Kow used: 8.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      205.6  hours   (8.565 days)
    Half-Life from Model Lake :       2419  hours   (100.8 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0178          5.58         1000       
   Water     0.718           4.32e+003    1000       
   Soil      42.4            8.64e+003    1000       
   Sediment  56.8            3.89e+004    0          
     Persistence Time: 1.14e+004 hr




                    

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