ChemSpider 2D Image | Evodiamine | C19H17N3O


  • Molecular FormulaC19H17N3O
  • Average mass303.358 Da
  • Monoisotopic mass303.137177 Da
  • ChemSpider ID133343

More details:

Featured data source

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

14-Methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]chinazolin-5(7H)-on [German] [ACD/IUPAC Name]
14-Methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one [ACD/IUPAC Name]
14-Méthyl-8,13,13b,14-tétrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one [French] [ACD/IUPAC Name]
Evodiamine [Wiki]
Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-
Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl- [ACD/Index Name]
518-17-2 [RN]

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

NSC258314 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      25 LKT Labs [E8657]
      H300 LKT Labs [E8657]
      T LKT Labs [E8657]
      UN 2811 6.1/PG 3 LKT Labs [E8657]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 575.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.6±30.1 °C
Index of Refraction: 1.764
Molar Refractivity: 89.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.56
ACD/KOC (pH 5.5): 687.35
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.56
ACD/KOC (pH 7.4): 687.39
Polar Surface Area: 39 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 73.8±5.0 dyne/cm
Molar Volume: 217.4±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-010  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  176.8
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.764E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -11.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.4369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1449  (months      )
   Biowin4 (Primary Survey Model) :   3.2590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1281
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8584
 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):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 13.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  7.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 420.6940 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.306 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.36E+004
      Log Koc:  4.134 

 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 = 0.943 (BCF = 8.766)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.868E+009  hours   (3.695E+008 days)
    Half-Life from Model Lake : 9.674E+010  hours   (4.031E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       4.5e-005        0.61         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 2.02e+003 hr


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