ChemSpider 2D Image | rimonabant | C22H21Cl3N4O

rimonabant

  • Molecular FormulaC22H21Cl3N4O
  • Average mass463.787 Da
  • Monoisotopic mass462.078094 Da
  • ChemSpider ID94641

More details:



Featured data source



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

168273-06-1 [RN]
1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl- [ACD/Index Name]
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidinyl)-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
5-(4-Chlorophényl)-1-(2,4-dichlorophényl)-4-méthyl-N-(1-pipéridinyl)-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
5-(4-Chlorphenyl)-1-(2,4-dichlorphenyl)-4-methyl-N-(1-piperidinyl)-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
8029
Acomplia [Trade name]
rimonabant [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A 281 [DBID]
AIDS342676 [DBID]
AIDS-342676 [DBID]
C14319 [DBID]
SR 141716 [DBID]
SR-141716 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 122.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8055.34
ACD/KOC (pH 5.5): 21723.24
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8095.74
ACD/KOC (pH 7.4): 21832.20
Polar Surface Area: 50 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 327.8±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-014  (Modified Grain method)
    Subcooled liquid VP: 1.39E-011 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):  0.007751
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.079E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -15.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0342
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4796  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6140  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8245
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0106
 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):  1.85E-009 Pa (1.39E-011 mm Hg)
  Log Koa (Koawin est  ): 21.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+003 
       Octanol/air (Koa) model:  1.83E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9215 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.684E+005
      Log Koc:  5.886 

 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 = 3.985 (BCF = 9669)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.192E+014  hours   (1.33E+013 days)
    Half-Life from Model Lake : 3.482E+015  hours   (1.451E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       4.98e-007       3.72         1000       
   Water     1.11            4.32e+003    1000       
   Soil      59.5            8.64e+003    1000       
   Sediment  39.3            3.89e+004    0          
     Persistence Time: 1.32e+004 hr




                    

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