ChemSpider 2D Image | Ricasetron | C19H27N3O

Ricasetron

  • Molecular FormulaC19H27N3O
  • Average mass313.437 Da
  • Monoisotopic mass313.215424 Da
  • ChemSpider ID16736765
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

117086-68-7 [RN]
1H-Indole-1-carboxamide, 2,3-dihydro-3,3-dimethyl-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]- [ACD/Index Name]
3,3-Dimethyl-N-((3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl)indoline-1-carboxamide
3,3-Dimethyl-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]-1-indolincarboxamid [German] [ACD/IUPAC Name]
3,3-Dimethyl-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]-1-indolinecarboxamide [ACD/IUPAC Name]
3,3-Diméthyl-N-[(3-endo)-8-méthyl-8-azabicyclo[3.2.1]oct-3-yl]-1-indolinecarboxamide [French] [ACD/IUPAC Name]
3,3-dimethyl-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]-2,3-dihydro-1H-indole-1-carboxamide
3,3-Dimethyl-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]indoline-1-carboxamide
3,3-Dimethyl-N-1aH,5aH-tropan-3a-yl-1-indolinecarboxamide
7205
More...

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

BRL 46470 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 478.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 243.1±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.43
Polar Surface Area: 36 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 265.9±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-008  (Modified Grain method)
    Subcooled liquid VP: 7.1E-007 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):  19.72
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.32 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.074E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -9.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2091
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0396  (months      )
   Biowin4 (Primary Survey Model) :   2.9541  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0675
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6752
 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):  9.47E-005 Pa (7.1E-007 mm Hg)
  Log Koa (Koawin est  ): 13.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  2.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.534 
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.1165 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.625 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.342E+004
      Log Koc:  4.128 

 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 = 1.748 (BCF = 56.01)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.355E+008  hours   (1.398E+007 days)
    Half-Life from Model Lake :  3.66E+009  hours   (1.525E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       3.92e-005       3.29         1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.75e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form