ChemSpider 2D Image | namogenin C | C27H40O6

namogenin C

  • Molecular FormulaC27H40O6
  • Average mass460.603 Da
  • Monoisotopic mass460.282501 Da
  • ChemSpider ID9169385

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1β,3β)-Spirosta-5,25(27)-dien-1,3,14,17-tetrol [ACD/IUPAC Name]
(1β,3β)-Spirosta-5,25(27)-dien-1,3,14,17-tetrol [German] [ACD/IUPAC Name]
(1β,3β)-Spirosta-5,25(27)-dién-1,3,14,17-tétrol [French] [ACD/IUPAC Name]
namogenin C
Spirosta-5,25(27)-dien-1,3,14,17-tetrol, (1β,3β)- [ACD/Index Name]
spirosta-5,25(27)-dien-1β,3β,14α,17α-tetrol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 641.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.5±6.0 kJ/mol
Flash Point: 341.8±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 123.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.08
ACD/KOC (pH 5.5): 378.79
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.08
ACD/KOC (pH 7.4): 378.79
Polar Surface Area: 99 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 353.4±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-016  (Modified Grain method)
    Subcooled liquid VP: 1.6E-013 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):  0.3
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.84 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 :   6.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -11.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7687
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4233  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6554  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2771
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3867
 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):  2.13E-011 Pa (1.6E-013 mm Hg)
  Log Koa (Koawin est  ): 15.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+005 
       Octanol/air (Koa) model:  1.56E+003 
   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 = 234.0371 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   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    :  1804
      Log Koc:  3.256 

 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 = 2.572 (BCF = 373.2)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.832E+010  hours   (7.632E+008 days)
    Half-Life from Model Lake : 1.998E+011  hours   (8.326E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00788         0.817        1000       
   Water     6.04            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  4.95            3.89e+004    0          
     Persistence Time: 4.74e+003 hr

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