ChemSpider 2D Image | (-)-2,3-Dehydroemetine | C29H38N2O4

(-)-2,3-Dehydroemetine

  • Molecular FormulaC29H38N2O4
  • Average mass478.623 Da
  • Monoisotopic mass478.283173 Da
  • ChemSpider ID19773
  • defined stereocentres - 2 of 2 defined stereocentres


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(-)-2,3-Dehydroemetine
1986-67-0 [RN]
2,3-Dehydroemetine
225-542-7 [EINECS]
238-326-2 [EINECS]
4914-30-1 [RN]
4H-Benzo[a]quinolizine, 3-ethyl-1,6,7,11b-tetrahydro-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl]methyl]-, (11bS)- [ACD/Index Name]
6',7',10,11-Tetramethoxy-2,3-didehydroemetan [ACD/IUPAC Name]
6',7',10,11-Tetramethoxy-2,3-didehydroemetan [German] [ACD/IUPAC Name]
6',7',10,11-Tétraméthoxy-2,3-didéhydroémétan [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1796 [DBID]
AIDS003623 [DBID]
AIDS-003623 [DBID]
BT 436 [DBID]
C07996 [DBID]
CCRIS 4110 [DBID]
D00828 [DBID]
NCI60_000664 [DBID]
NSC 131546 [DBID]
NSC131546 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A pyridoisoquinoline which was developed in response to the cardiovascular toxicity associated with emetine and results from the dehydrogenation of the heterotricylic ring of emetine. It is an antipro tozoal agent and displays antimalarial, antiamoebic, and antileishmanial properties. ChEBI CHEBI:149634

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

Density: 1.2±0.1 g/cm3
Boiling Point: 604.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.5±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 137.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.17
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 65.05
ACD/KOC (pH 7.4): 225.81
Polar Surface Area: 52 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 399.8±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-011  (Modified Grain method)
    MP  (exp database):  95 deg C
    Subcooled liquid VP: 3.94E-010 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):  0.335
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -13.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1052
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5289  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0839  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0993
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7345
 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):  5.25E-008 Pa (3.94E-010 mm Hg)
  Log Koa (Koawin est  ): 18.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.1 
       Octanol/air (Koa) model:  1.71E+006 
   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 = 373.6948 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.608 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 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    :  6.37E+007
      Log Koc:  7.804 

 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 = 3.334 (BCF = 2159)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.093E+012  hours   (8.721E+010 days)
    Half-Life from Model Lake : 2.283E+013  hours   (9.514E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       5.87e-008       0.172        1000       
   Water     2.47            4.32e+003    1000       
   Soil      77.4            8.64e+003    1000       
   Sediment  20.1            3.89e+004    0          
     Persistence Time: 1.02e+004 hr




                    

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