ChemSpider 2D Image | Seneciphylline | C18H23NO5

Seneciphylline

  • Molecular FormulaC18H23NO5
  • Average mass333.379 Da
  • Monoisotopic mass333.157623 Da
  • ChemSpider ID9781

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-methyl-5-methylene-, (6R,14aR,14bR)- [ACD/Index Name]
12-Hydroxy-13,19-didehydrosenecionan-11,16-dion [German] [ACD/IUPAC Name]
12-Hydroxy-13,19-didehydrosenecionan-11,16-dione [ACD/IUPAC Name]
12-Hydroxy-13,19-didéhydrosénécionan-11,16-dione [French] [ACD/IUPAC Name]
480-81-9 [RN]
Seneciphylline

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

NCGC00017384-01 [DBID]
NCI60_002608 [DBID]
Prestwick0_000599 [DBID]
Prestwick1_000599 [DBID]
SPBio_002697 [DBID]
TNP00334 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 577.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.3±6.0 kJ/mol
Flash Point: 303.2±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 87.3±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): 1.16
ACD/BCF (pH 5.5): 3.41
ACD/KOC (pH 5.5): 60.44
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.47
ACD/KOC (pH 7.4): 185.55
Polar Surface Area: 76 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 261.7±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) =  -1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-012  (Modified Grain method)
    MP  (exp database):  217.5 deg C
    Subcooled liquid VP: 1.37E-010 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: -1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.308E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.88  (KowWin est)
  Log Kaw used:  -8.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5480
   Biowin2 (Non-Linear Model)     :   0.9233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5397
   Biowin6 (MITI Non-Linear Model):   0.1721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2037
 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):  1.83E-008 Pa (1.37E-010 mm Hg)
  Log Koa (Koawin est  ): 7.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  164 
       Octanol/air (Koa) model:  2.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0002 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3327 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.531250 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     32.024 Min
   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    :  139.2
      Log Koc:  2.144 

 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: -1.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.383E+007  hours   (1.41E+006 days)
    Half-Life from Model Lake : 3.691E+008  hours   (1.538E+007 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       0.0294          0.375        1000       
   Water     53.4            900          1000       
   Soil      46.5            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 599 hr

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