ChemSpider 2D Image | Cilansetron | C20H21N3O

Cilansetron

  • Molecular FormulaC20H21N3O
  • Average mass319.400 Da
  • Monoisotopic mass319.168457 Da
  • ChemSpider ID5293321
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-(R)-5,6,9,10-Tetrahydro-10-((2-methylimidazol-1-yl)methyl)-4H-pyrido(3,2,1-jk)carbazol-11(8H)-one
(10R)-10-[(2-Methyl-1H-imidazol-1-yl)methyl]-5,6,9,10-tetrahydro-4H-pyrido[3,2,1-jk]carbazol-11(8H)-on [German] [ACD/IUPAC Name]
(10R)-10-[(2-Methyl-1H-imidazol-1-yl)methyl]-5,6,9,10-tetrahydro-4H-pyrido[3,2,1-jk]carbazol-11(8H)-one [ACD/IUPAC Name]
(10R)-10-[(2-Méthyl-1H-imidazol-1-yl)méthyl]-5,6,9,10-tétrahydro-4H-pyrido[3,2,1-jk]carbazol-11(8H)-one [French] [ACD/IUPAC Name]
(R)-5,6,9,10-Tetrahydro-10-((2-methyl-1H-imidazol-1-yl)methyl)-4H-pyrido(3,2,1-jk)carbazol-11(8H)-one
120635-74-7 [RN]
2J6DQ1U5B5
4H-Pyrido(3,2,1-jk)carbazol-11(8H)-one, 5,6,9,10-tetrahydro-10-((2-methyl-1H-imidazol-1-yl)methyl)-, (R)-
4H-Pyrido[3,2,1-jk]carbazol-11(8H)-one, 5,6,9,10-tetrahydro-10-[(2-methyl-1H-imidazol-1-yl)methyl]-, (10R)- [ACD/Index Name]
7007
More...

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

KC-9946 [DBID]
D03495 [DBID]
DU-123265 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 600.6±50.0 °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: 317.0±30.1 °C
Index of Refraction: 1.729
Molar Refractivity: 93.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 17.91
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 75.85
ACD/KOC (pH 7.4): 611.79
Polar Surface Area: 40 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 234.6±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  0.05052
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.153E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -9.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7663
   Biowin2 (Non-Linear Model)     :   0.4382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2463  (months      )
   Biowin4 (Primary Survey Model) :   3.1591  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0282
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9429
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 13.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.3013 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.898 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.483E+004
      Log Koc:  4.652 

 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 = 2.212 (BCF = 163)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.569E+007  hours   (1.904E+006 days)
    Half-Life from Model Lake : 4.985E+008  hours   (2.077E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00657         0.83         1000       
   Water     7.74            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  17.7            1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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