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Search term: AUVVAXYIELKVAI-CKBKHPSWSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Emetine | C29H40N2O4

Emetine

  • Molecular FormulaC29H40N2O4
  • Average mass480.639 Da
  • Monoisotopic mass480.298798 Da
  • ChemSpider ID9802
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

206-259-8 [EINECS]
207-592-1 [EINECS]
2H-Benzo[a]quinolizine, 3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl]methyl]-, (2S,3R,11bS)- [ACD/Index Name]
6',7',10,11-tetrakis(methyloxy)emetan
6',7',10,11-Tetramethoxyemetan [ACD/IUPAC Name]
6',7',10,11-Tetramethoxyemetan [German] [ACD/IUPAC Name]
6',7',10,11-Tétraméthoxyémétan [French] [ACD/IUPAC Name]
Emetan, 6',7',10,11-tetramethoxy-
Emetine [Wiki]
TCMDC-125531
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS002678 [DBID]
AIDS-002678 [DBID]
Bio1_000345 [DBID]
Bio1_000834 [DBID]
Bio1_001323 [DBID]
BRN 0100829 [DBID]
C09421 [DBID]
CBiol_002059 [DBID]
CHEBI:4781 [DBID]
HSDB 2150 [DBID]
More...
  • Miscellaneous
    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.213603324 GlaxoSmithKline Malaria Set

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 316.9±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 138.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 9.97
ACD/KOC (pH 7.4): 40.58
Polar Surface Area: 52 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 408.0±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-010  (Modified Grain method)
    MP  (exp database):  74 deg C
    Subcooled liquid VP: 5.73E-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):  0.3549
       log Kow used: 5.20 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.65e+005 mg/L (25 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)
     Water Sol (Exper. database match) =  984 mg/L (15 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024009 mg/L
    Wat Sol (Exper. database match) =  165000.00
       Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)
    Wat Sol (Exper. database match) =  984.00
       Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.511E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -13.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1043
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5245  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1182
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6556
 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):  7.64E-008 Pa (5.73E-010 mm Hg)
  Log Koa (Koawin est  ): 18.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.3 
       Octanol/air (Koa) model:  1.91E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.6561 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.142 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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 = 3.300 (BCF = 1996)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.572E+012  hours   (1.072E+011 days)
    Half-Life from Model Lake : 2.806E+013  hours   (1.169E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       2.22e-008       0.938        1000       
   Water     2.54            4.32e+003    1000       
   Soil      78.4            8.64e+003    1000       
   Sediment  19.1            3.89e+004    0          
     Persistence Time: 1e+004 hr




                    

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