ChemSpider 2D Image | (3xi,16alpha)-14,15-Dihydroeburnamenin-14-one | C19H22N2O

(3ξ,16α)-14,15-Dihydroeburnamenin-14-one

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID2006215

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(3ξ,16α)-14,15-Dihydroeburnamenin-14-on [German] [ACD/IUPAC Name]
(3ξ,16α)-14,15-Dihydroeburnamenin-14-one [ACD/IUPAC Name]
(3ξ,16α)-14,15-Dihydroeburnamenin-14-one [French] [ACD/IUPAC Name]
Eburnamenin-14-one, 14,15-dihydro-, (3ξ,16α)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 441.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 221.0±25.4 °C
Index of Refraction: 1.719
Molar Refractivity: 86.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 9.30
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 78.43
ACD/KOC (pH 7.4): 468.42
Polar Surface Area: 25 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 219.2±7.0 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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.41E-006 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):  65.86
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  199.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.982E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -9.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4283
   Biowin2 (Non-Linear Model)     :   0.0812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0275  (months      )
   Biowin4 (Primary Survey Model) :   3.1870  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1592
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2568
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 11.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.3858 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.962 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.194E+004
      Log Koc:  4.077 

 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 = 1.377 (BCF = 23.8)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.178E+007  hours   (2.158E+006 days)
    Half-Life from Model Lake : 5.649E+008  hours   (2.354E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.000182        0.267        1000       
   Water     12.8            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.163           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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