ChemSpider 2D Image | Ondansetron | C18H19N3O

Ondansetron

  • Molecular FormulaC18H19N3O
  • Average mass293.363 Da
  • Monoisotopic mass293.152802 Da
  • ChemSpider ID4434

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Ondansetron [INN] [JAN] [USP] [Wiki]
1,2,3,9-Tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-carbazol-4-one
4AF302ESOS
4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-((2-methyl-1H-imidazol-1-yl)methyl)-
4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]- [ACD/Index Name]
693-98-1 [RN]
99614-02-5 [RN]
9-Methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-1,2,3,9-tetrahydro-4H-carbazol-4-on [German] [ACD/IUPAC Name]
9-Methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-1,2,3,9-tetrahydro-4H-carbazol-4-one [ACD/IUPAC Name]
9-Méthyl-3-[(2-méthyl-1H-imidazol-1-yl)méthyl]-1,2,3,9-tétrahydro-4H-carbazol-4-one [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5965 [DBID]
GR 38032X [DBID]
GR-38032F [DBID]
SN 307 [DBID]
8KTH918W9P [DBID]
BAS 00717177 [DBID]
BRN 3622981 [DBID]
C07325 [DBID]
CBDivE_008994 [DBID]
D00456 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 546.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.0±24.6 °C
    Index of Refraction: 1.678
    Molar Refractivity: 86.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 0.90
    ACD/BCF (pH 5.5): 1.01
    ACD/KOC (pH 5.5): 10.17
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 34.36
    ACD/KOC (pH 7.4): 347.28
    Polar Surface Area: 40 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 49.0±7.0 dyne/cm
    Molar Volume: 230.1±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) =  3.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  486.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  206.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.44E-010  (Modified Grain method)
        Subcooled liquid VP: 6.16E-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):  5.714
           log Kow used: 3.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  16.285 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.54E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.026E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.95  (KowWin est)
      Log Kaw used:  -8.839  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.789
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7240
       Biowin2 (Non-Linear Model)     :   0.3879
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3787  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2652  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0742
       Biowin6 (MITI Non-Linear Model):   0.0253
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7561
     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):  8.21E-006 Pa (6.16E-008 mm Hg)
      Log Koa (Koawin est  ): 12.789
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.365 
           Octanol/air (Koa) model:  1.51 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.93 
           Mackay model           :  0.967 
           Octanol/air (Koa) model:  0.992 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 271.8194 E-12 cm3/molecule-sec
          Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.332 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.206E+004
          Log Koc:  4.081 
    
     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 = 1.499 (BCF = 31.56)
           log Kow used: 3.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.833E+007  hours   (1.18E+006 days)
        Half-Life from Model Lake :  3.09E+008  hours   (1.288E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              27.83  percent
        Total biodegradation:        0.30  percent
        Total sludge adsorption:    27.53  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       0.00464         0.944        1000       
       Water     11.7            900          1000       
       Soil      85.8            1.8e+003     1000       
       Sediment  2.46            8.1e+003     0          
         Persistence Time: 1.74e+003 hr
    
    
    
    
                        

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