ChemSpider 2D Image | GP 2a | C24H23Cl2N3O

GP 2a

  • Molecular FormulaC24H23Cl2N3O
  • Average mass440.365 Da
  • Monoisotopic mass439.121826 Da
  • ChemSpider ID17253063

More details:

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

919077-81-9 [RN]
GP 2a
Indeno[1,2-c]pyrazole-3-carboxamide, N-cyclohexyl-1-(2,4-dichlorophenyl)-1,4-dihydro-6-methyl- [ACD/Index Name]
N-Cyclohexyl-1-(2,4-dichlorophenyl)-6-methyl-1,4-dihydroindeno[1,2-c]pyrazole-3-carboxamide [ACD/IUPAC Name]
N-Cyclohexyl-1-(2,4-dichlorophényl)-6-méthyl-1,4-dihydroindéno[1,2-c]pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
N-cyclohexyl-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[1,2-c]pyrazole-3-carboxamide
N-Cyclohexyl-1-(2,4-dichlorphenyl)-6-methyl-1,4-dihydroindeno[1,2-c]pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
[919077-81-9] [RN]
1-(2',4'-dichlorophenyl)-6-methyl-N-cyclohexylamine-1,4-dihydroindeno[1,2-c]pyrazole-3-carboxamide
CHEMBL216735
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2678
      Cannabinoid Receptors Tocris Bioscience 2678
      CB2 Receptors Tocris Bioscience 2678
      Selective CB2 agonist Tocris Bioscience 2678
      Selective CB2 receptor agonist; Ki values are 7.6 and 900 nM for CB2 and CB1 receptors respectively. Increases P-ERK1/2 expression in HL-60 cells in vitro. Tocris Bioscience 2678

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 632.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.6±31.5 °C
Index of Refraction: 1.700
Molar Refractivity: 120.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 43703.46
ACD/KOC (pH 5.5): 72990.04
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 43703.41
ACD/KOC (pH 7.4): 72989.96
Polar Surface Area: 47 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 311.4±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) =  8.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-014  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  1.82e-005
       log Kow used: 8.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.659E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.04  (KowWin est)
  Log Kaw used:  -13.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4925
   Biowin2 (Non-Linear Model)     :   0.0314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6089  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9501  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3129
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1631
 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):  3.23E-009 Pa (2.42E-011 mm Hg)
  Log Koa (Koawin est  ): 21.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  930 
       Octanol/air (Koa) model:  1.59E+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 =  71.0580 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.806 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    :  2.241E+005
      Log Koc:  5.351 

 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 = 3.389 (BCF = 2448)
       log Kow used: 8.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.968E+012  hours   (1.237E+011 days)
    Half-Life from Model Lake : 3.238E+013  hours   (1.349E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       2.57e-005       3.61         1000       
   Water     0.593           4.32e+003    1000       
   Soil      52.7            8.64e+003    1000       
   Sediment  46.7            3.89e+004    0          
     Persistence Time: 1.5e+004 hr

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