ChemSpider 2D Image | tenellin | C21H23NO5

tenellin

  • Molecular FormulaC21H23NO5
  • Average mass369.411 Da
  • Monoisotopic mass369.157623 Da
  • ChemSpider ID10207541

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
Natural Product Updates

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

2(1H)-Pyridinone, 3-(4,6-dimethyl-1-oxo-2,4-octadienyl)-1,4-dihydroxy-5-(4-hydroxyphenyl)-, (E,E)-
2(1H)-Pyridinone, 3-[(2E,4E)-4,6-dimethyl-1-oxo-2,4-octadien-1-yl]-1,4-dihydroxy-5-(4-hydroxyphenyl)- [ACD/Index Name]
3-[(2E,4E)-4,6-Dimethyl-2,4-octadienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)-2(1H)-pyridinon [German] [ACD/IUPAC Name]
3-[(2E,4E)-4,6-Dimethyl-2,4-octadienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)-2(1H)-pyridinone [ACD/IUPAC Name]
3-[(2E,4E)-4,6-Diméthyl-2,4-octadienoyl]-1,4-dihydroxy-5-(4-hydroxyphényl)-2(1H)-pyridinone [French] [ACD/IUPAC Name]
3-[(2E,4E)-4,6-Dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one
53823-15-7 [RN]
tenellin

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

9E0EXM5N1D [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: 517.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 266.6±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 3.97
ACD/KOC (pH 5.5): 39.38
ACD/LogD (pH 7.4): -1.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 281.9±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-016  (Modified Grain method)
    Subcooled liquid VP: 3.81E-014 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):  18.51
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.784E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -20.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8530
   Biowin2 (Non-Linear Model)     :   0.3399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0138
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3967
 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):  5.08E-012 Pa (3.81E-014 mm Hg)
  Log Koa (Koawin est  ): 24.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E+005 
       Octanol/air (Koa) model:  3.81E+011 
   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 = 138.0659 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.942501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.554 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  4951
      Log Koc:  3.695 

 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 = 1.993 (BCF = 98.4)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.26E+019  hours   (9.415E+017 days)
    Half-Life from Model Lake : 2.465E+020  hours   (1.027E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       1.52e-008       0.468        1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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