ChemSpider 2D Image | Piperlongumine | C17H19NO5

Piperlongumine

  • Molecular FormulaC17H19NO5
  • Average mass317.336 Da
  • Monoisotopic mass317.126312 Da
  • ChemSpider ID553441
  • Double-bond stereo - Double-bond stereo


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Featured data source



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

(E)-Piplartine
1-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]-5,6-dihydro-2(1H)-pyridinon [German] [ACD/IUPAC Name]
1-[(2E)-3-(3,4,5-Trimethoxyphenyl)-2-propenoyl]-5,6-dihydro-2(1H)-pyridinone [ACD/IUPAC Name]
1-[(2E)-3-(3,4,5-Triméthoxyphényl)-2-propenoyl]-5,6-dihydro-2(1H)-pyridinone [French] [ACD/IUPAC Name]
1-[(2E)-3-(3,4,5-Trimethoxyphenyl)prop-2-enoyl]-5,6-dihydropyridin-2(1H)-one
1-[3-(3,4,5-Trimethoxy-phenyl)-acryloyl]-5,6-dihydro-1H-pyridin-2-one
2(1H)-Pyridinone, 5,6-dihydro-1-(1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)-, (E)-
2(1H)-Pyridinone, 5,6-dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]- [ACD/Index Name]
Piperlongumine [Wiki]
piplartine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10166 [DBID]
Prestwick_399 [DBID]
Prestwick0_000604 [DBID]
Prestwick1_000604 [DBID]
SPBio_002727 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      None LKT Labs [P3561]
    • Chemical Class:

      alkaloid Microsource [01505135]
    • Drug Status:

      experimental Microsource [01505135]
    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from The Merck Index Online]
      Piper spp Microsource [01505135]
      Piper tuberculatum (Piperaceae) Susan Richardson [Structure found in ChemSpider, confirmed from The Merck Index Online]
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 475.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.4±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.16
ACD/KOC (pH 5.5): 182.92
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.16
ACD/KOC (pH 7.4): 182.92
Polar Surface Area: 65 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 259.4±3.0 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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-010  (Modified Grain method)
    Subcooled liquid VP: 4.31E-008 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):  1030
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.950E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -11.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9922
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4356
   Biowin6 (MITI Non-Linear Model):   0.1441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4064
 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):  5.75E-006 Pa (4.31E-008 mm Hg)
  Log Koa (Koawin est  ): 12.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.2357 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 249.8957 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.519 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.514 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.187500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.573 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.495 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3110
      Log Koc:  3.493 

 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 = 0.179 (BCF = 1.509)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.635E+009  hours   (1.931E+008 days)
    Half-Life from Model Lake : 5.057E+010  hours   (2.107E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       8.31e-005       0.959        1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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