ChemSpider 2D Image | Scillarenin | C24H32O4

Scillarenin

  • Molecular FormulaC24H32O4
  • Average mass384.509 Da
  • Monoisotopic mass384.230072 Da
  • ChemSpider ID16736018

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(3β)-3,14-Dihydroxybufa-4,20,22-trienolid [German] [ACD/IUPAC Name]
(3β)-3,14-Dihydroxybufa-4,20,22-trienolide [ACD/IUPAC Name]
(3β)-3,14-Dihydroxybufa-4,20,22-triénolide [French] [ACD/IUPAC Name]
3b,14-Dihydroxybufa-4,20,22-trienolide
3-β,14-Dihydroxybufa-4,20,22-trienolide
3β-Scillarenin
3β-Scillarenin
465-22-5 [RN]
Bufa-4,20,22-trienolide, 3,14-dihydroxy-, (3β)-
Bufa-4,20,22-trienolide, 3,14-dihydroxy-, (3β)- [ACD/Index Name]
More...

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

XIA96RSL6E [DBID]
UNII:XIA96RSL6E [DBID]
UNII-XIA96RSL6E [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.6±6.0 kJ/mol
Flash Point: 196.4±23.6 °C
Index of Refraction: 1.609
Molar Refractivity: 107.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.24
ACD/KOC (pH 5.5): 1323.47
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.24
ACD/KOC (pH 7.4): 1323.47
Polar Surface Area: 67 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 309.4±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-014  (Modified Grain method)
    MP  (exp database):  235 deg C
    Subcooled liquid VP: 1.43E-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):  5.459
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.211E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -6.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3456
   Biowin2 (Non-Linear Model)     :   0.0814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0133  (months      )
   Biowin4 (Primary Survey Model) :   3.1911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5091
   Biowin6 (MITI Non-Linear Model):   0.0831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1175
 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):  1.91E-009 Pa (1.43E-011 mm Hg)
  Log Koa (Koawin est  ): 10.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+003 
       Octanol/air (Koa) model:  0.00309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.9202 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 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    :  2166
      Log Koc:  3.336 

 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 = 1.865 (BCF = 73.23)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.766E+005  hours   (1.153E+004 days)
    Half-Life from Model Lake : 3.018E+006  hours   (1.258E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.0237          0.831        1000       
   Water     14.7            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.822           1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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