ChemSpider 2D Image | (15beta,19Z)-4-Ethyl-12-hydroxy-17-oxo-2,16-didehydrocur-19-en-4-ium | C21H25N2O2

(15β,19Z)-4-Ethyl-12-hydroxy-17-oxo-2,16-didehydrocur-19-en-4-ium

  • Molecular FormulaC21H25N2O2
  • Average mass337.435 Da
  • Monoisotopic mass337.191040 Da
  • ChemSpider ID10045013

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(15β,19Z)-4-Ethyl-12-hydroxy-17-oxo-2,16-didehydrocur-19-en-4-ium [ACD/IUPAC Name]
(15β,19Z)-4-Ethyl-12-hydroxy-17-oxo-2,16-didehydrocur-19-en-4-ium [German] [ACD/IUPAC Name]
(15β,19Z)-4-Éthyl-12-hydroxy-17-oxo-2,16-didéhydrocur-19-én-4-ium [French] [ACD/IUPAC Name]
Cur-19-en-4-ium, 2,16-didehydro-4-ethyl-12-hydroxy-17-oxo-, (15β,19Z)- [ACD/Index Name]

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

ZINC03999345 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.01
ACD/LogD (pH 5.5): -1.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.42
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.44
Polar Surface Area: 49 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-015  (Modified Grain method)
    Subcooled liquid VP: 1.47E-012 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):  1.345e+004
       log Kow used: -0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -21.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5697
   Biowin2 (Non-Linear Model)     :   0.9356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1851  (months      )
   Biowin4 (Primary Survey Model) :   3.3354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2694
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9045
 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):  1.96E-010 Pa (1.47E-012 mm Hg)
  Log Koa (Koawin est  ): 20.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+004 
       Octanol/air (Koa) model:  2.01E+008 
   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 = 293.3372 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.253 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.181999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.216 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    :  1.764E+004
      Log Koc:  4.247 

 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: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.367E+019  hours   (3.069E+018 days)
    Half-Life from Model Lake : 8.036E+020  hours   (3.348E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.93e-010       0.369        1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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