ChemSpider 2D Image | Rosonabant | C21H21Cl3N4O

Rosonabant

  • Molecular FormulaC21H21Cl3N4O
  • Average mass451.777 Da
  • Monoisotopic mass450.078094 Da
  • ChemSpider ID9491881

More details:






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

1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-dihydro-N-1-piperidinyl- [ACD/Index Name]
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-piperidinyl)-4,5-dihydro-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
5-(4-Chlorophényl)-1-(2,4-dichlorophényl)-N-(1-pipéridinyl)-4,5-dihydro-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-4,5-dihydro-1H-pyrazole-3-carboxamide
5-(4-Chlorphenyl)-1-(2,4-dichlorphenyl)-N-(1-piperidinyl)-4,5-dihydro-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
N-piperidinyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxamide
Rosonabant [INN]
Rosonabant [French] [INN]
Rosonabant [Spanish] [INN]
Rosonabantum [Latin] [INN]
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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: 1.678
Molar Refractivity: 117.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1830.51
ACD/KOC (pH 5.5): 7524.81
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1832.81
ACD/KOC (pH 7.4): 7534.29
Polar Surface Area: 48 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 312.6±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-013  (Modified Grain method)
    Subcooled liquid VP: 1.64E-010 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):  0.01249
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.551E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -11.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0148
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5810  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6999  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8203
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7257
 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):  2.19E-008 Pa (1.64E-010 mm Hg)
  Log Koa (Koawin est  ): 17.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  137 
       Octanol/air (Koa) model:  4.06E+004 
   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 =  50.8864 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.522 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    :  1.291E+006
      Log Koc:  6.111 

 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 = 3.867 (BCF = 7364)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.877E+009  hours   (4.115E+008 days)
    Half-Life from Model Lake : 1.077E+011  hours   (4.489E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.00118         5.04         1000       
   Water     1.3             4.32e+003    1000       
   Soil      61.2            8.64e+003    1000       
   Sediment  37.5            3.89e+004    0          
     Persistence Time: 1.25e+004 hr




                    

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