ChemSpider 2D Image | Tropisetron | C17H20N2O2

Tropisetron

  • Molecular FormulaC17H20N2O2
  • Average mass284.353 Da
  • Monoisotopic mass284.152466 Da
  • ChemSpider ID16736476
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate [ACD/IUPAC Name]
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
1aH,5aH-Tropan-3a-yl indole-3-carboxylate
1H-Indole-3-carboxylate de (3-endo)-8-méthyl-8-azabicyclo[3.2.1]oct-3-yle [French] [ACD/IUPAC Name]
1H-Indole-3-carboxylic acid, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester [ACD/Index Name]
3a-Tropanyl-1H-indole-3-carboxylic acid ester
6535
6I819NIK1W
89565-68-4 [RN]
endo-1H-Indole-3-carboxylic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
More...

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

C13666 [DBID]
D02130 [DBID]
ICS 205930 [DBID]
ICS-205930 [DBID]
Lopac-T-104 [DBID]
NCGC00015984-01 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 448.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 225.0±25.9 °C
Index of Refraction: 1.644
Molar Refractivity: 81.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.10
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.16
Polar Surface Area: 45 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 225.0±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-007  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  671.6
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  231.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.298E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -10.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5811
   Biowin2 (Non-Linear Model)     :   0.6958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2828
   Biowin6 (MITI Non-Linear Model):   0.0522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9853
 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):  0.000447 Pa (3.35E-006 mm Hg)
  Log Koa (Koawin est  ): 12.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00672 
       Octanol/air (Koa) model:  1.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.195 
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.9192 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.378E+004
      Log Koc:  4.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.590E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.290  years  
  Kb Half-Life at pH 7:      22.903  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.428 (BCF = 26.82)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.349E+008  hours   (1.812E+007 days)
    Half-Life from Model Lake : 4.745E+009  hours   (1.977E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       2.33e-005       1.34         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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