ChemSpider 2D Image | acumapimod | C22H19N5O2

acumapimod

  • Molecular FormulaC22H19N5O2
  • Average mass385.419 Da
  • Monoisotopic mass385.153870 Da
  • ChemSpider ID9513071

More details:






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

3-[5-Amino-4-(3-cyanbenzoyl)-1H-pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamid [German] [ACD/IUPAC Name]
3-[5-Amino-4-(3-cyanobenzoyl)-1H-pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide [ACD/IUPAC Name]
3-[5-Amino-4-(3-cyanobenzoyl)-1H-pyrazol-1-yl]-N-cyclopropyl-4-méthylbenzamide [French] [ACD/IUPAC Name]
acumapimod [INN]
acumapimod [French] [INN]
acumapimod [Spanish] [INN]
acumapimodum [Latin] [INN]
Benzamide, 3-[5-amino-4-(3-cyanobenzoyl)-1H-pyrazol-1-yl]-N-cyclopropyl-4-methyl- [ACD/Index Name]
акумапимод [Russian] [INN]
أكومابيمود [Arabic] [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: 675.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 362.4±31.5 °C
Index of Refraction: 1.708
Molar Refractivity: 109.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.64
ACD/KOC (pH 5.5): 449.27
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.64
ACD/KOC (pH 7.4): 449.27
Polar Surface Area: 114 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 59.1±7.0 dyne/cm
Molar Volume: 280.0±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-014  (Modified Grain method)
    Subcooled liquid VP: 7.5E-012 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):  29.19
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.154E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -21.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9090
   Biowin2 (Non-Linear Model)     :   0.9564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9786  (months      )
   Biowin4 (Primary Survey Model) :   3.2328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1171
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7373
 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):  1E-009 Pa (7.5E-012 mm Hg)
  Log Koa (Koawin est  ): 23.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E+003 
       Octanol/air (Koa) model:  6.78E+010 
   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 =  34.4221 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.729 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    :  208.6
      Log Koc:  2.319 

 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 = 0.124 (BCF = 1.331)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.98E+019  hours   (3.742E+018 days)
    Half-Life from Model Lake : 9.796E+020  hours   (4.082E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       1.99e-011       7.46         1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 2.05e+003 hr




                    

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