ChemSpider 2D Image | hippeastrine | C17H17NO5

hippeastrine

  • Molecular FormulaC17H17NO5
  • Average mass315.321 Da
  • Monoisotopic mass315.110687 Da
  • ChemSpider ID390262

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(+)-Hippeastrine
(5S,5aS,12bS,12cS)-5-Hydroxy-1-methyl-2,3,5,5a,12b,12c-hexahydro[1,3]dioxolo[6,7]isochromeno[3,4-g]indol-7(1H)-on [German] [ACD/IUPAC Name]
(5S,5aS,12bS,12cS)-5-Hydroxy-1-methyl-2,3,5,5a,12b,12c-hexahydro[1,3]dioxolo[6,7]isochromeno[3,4-g]indol-7(1H)-one [ACD/IUPAC Name]
(5S,5aS,12bS,12cS)-5-Hydroxy-1-méthyl-2,3,5,5a,12b,12c-hexahydro[1,3]dioxolo[6,7]isochroméno[3,4-g]indol-7(1H)-one [French] [ACD/IUPAC Name]
[1,3]Dioxolo[6,7][2]benzopyrano[3,4-g]indol-7(1H)-one, 2,3,5,5a,12b,12c-hexahydro-5-hydroxy-1-methyl-, (5S,5aS,12bS,12cS)- [ACD/Index Name]
477-17-8 [RN]
hippeastrine
22352-41-6 [RN]
30803-79-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL457606/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08528 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 539.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 279.9±30.1 °C
Index of Refraction: 1.690
Molar Refractivity: 79.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.73
ACD/KOC (pH 7.4): 35.38
Polar Surface Area: 68 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 71.1±5.0 dyne/cm
Molar Volume: 208.8±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) =  -3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-011  (Modified Grain method)
    Subcooled liquid VP: 2.73E-009 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):  1e+006
       log Kow used: -3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.886E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.03  (KowWin est)
  Log Kaw used:  -14.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5638
   Biowin2 (Non-Linear Model)     :   0.7083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4976
   Biowin6 (MITI Non-Linear Model):   0.1291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6804
 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):  3.64E-007 Pa (2.73E-009 mm Hg)
  Log Koa (Koawin est  ): 10.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24 
       Octanol/air (Koa) model:  0.024 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.658 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.2511 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.48
      Log Koc:  1.352 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.469E+012  hours   (1.862E+011 days)
    Half-Life from Model Lake : 4.876E+013  hours   (2.031E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.37e-006       0.431        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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