ChemSpider 2D Image | (3beta,5alpha,17beta,22beta)-3,25-Dihydroxycevan-6-one | C27H43NO3

(3β,5α,17β,22β)-3,25-Dihydroxycevan-6-one

  • Molecular FormulaC27H43NO3
  • Average mass429.635 Da
  • Monoisotopic mass429.324280 Da
  • ChemSpider ID167081

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3β,5α,17β,22β)-3,25-Dihydroxycevan-6-on [German] [ACD/IUPAC Name]
(3β,5α,17β,22β)-3,25-Dihydroxycevan-6-one [ACD/IUPAC Name]
(3β,5α,17β,22β)-3,25-Dihydroxycévan-6-one [French] [ACD/IUPAC Name]
Cevan-6-one, 3,25-dihydroxy-, (3β,5α,17β,22β)- [ACD/Index Name]
151183-22-1 [RN]
CEVAN-6-ONE,3,25-DIHYDROXY-,(3SS,5A,17SS,22SS)-
Taipaienine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 567.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.8±6.0 kJ/mol
Flash Point: 296.8±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 121.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.45
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 6.72
ACD/KOC (pH 7.4): 36.24
Polar Surface Area: 61 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 362.9±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-014  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.3105
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.558 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.551E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -11.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1354
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7082  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7402  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1059
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3307
 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):  1.51E-009 Pa (1.13E-011 mm Hg)
  Log Koa (Koawin est  ): 16.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+003 
       Octanol/air (Koa) model:  2.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.6821 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 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    :  5870
      Log Koc:  3.769 

 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 = 3.643 (BCF = 4399)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.867E+009  hours   (4.111E+008 days)
    Half-Life from Model Lake : 1.076E+011  hours   (4.485E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.00648         1.93         1000       
   Water     2.09            4.32e+003    1000       
   Soil      60.6            8.64e+003    1000       
   Sediment  37.3            3.89e+004    0          
     Persistence Time: 9.03e+003 hr

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