ChemSpider 2D Image | pollinastanol | C28H48O

pollinastanol

  • Molecular FormulaC28H48O
  • Average mass400.680 Da
  • Monoisotopic mass400.370514 Da
  • ChemSpider ID390410

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,5α,9β)-14-Methyl-9,19-cyclocholestan-3-ol [ACD/IUPAC Name]
(3β,5α,9β)-14-Methyl-9,19-cyclocholestan-3-ol [German] [ACD/IUPAC Name]
(3β,5α,9β)-14-Méthyl-9,19-cyclocholestan-3-ol [French] [ACD/IUPAC Name]
1912-66-9 [RN]
9,19-Cyclocholestan-3-ol, 14-methyl-, (3β,5α,9β)- [ACD/Index Name]
pollinastanol

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

C08833 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 490.8±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 213.5±12.4 °C
Index of Refraction: 1.533
Molar Refractivity: 122.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 10.00
ACD/LogD (pH 5.5): 8.69
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1267101.25
ACD/LogD (pH 7.4): 8.69
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1267101.25
Polar Surface Area: 20 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 39.8±5.0 dyne/cm
Molar Volume: 395.8±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) =  9.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-010  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  4.099e-005
       log Kow used: 9.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7988e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-005  atm-m3/mole
   Group Method:   6.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.679E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.81  (KowWin est)
  Log Kaw used:  -2.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0202
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6252  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7853  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2477
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0620
 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):  2.91E-006 Pa (2.18E-008 mm Hg)
  Log Koa (Koawin est  ): 12.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  0.411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8350 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.401E+006
      Log Koc:  6.380 

 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 = 0.958 (BCF = 9.08)
       log Kow used: 9.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      175.9  hours   (7.33 days)
    Half-Life from Model Lake :       2087  hours   (86.96 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0216          7.37         1000       
   Water     0.704           4.32e+003    1000       
   Soil      43              8.64e+003    1000       
   Sediment  56.3            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

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