ChemSpider 2D Image | TCMDC-124945 | C23H21N5O2

TCMDC-124945

  • Molecular FormulaC23H21N5O2
  • Average mass399.445 Da
  • Monoisotopic mass399.169525 Da
  • ChemSpider ID6811681

More details:

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

Benzeneacetamide, N-[1-(1,4-dihydro-6-methyl-4-oxo-2-pyrimidinyl)-3-methyl-1H-pyrazol-5-yl]-α-phenyl- [ACD/Index Name]
N-[3-Methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl]-2,2-diphenylacetamide
N-[3-Methyl-1-(6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-1H-pyrazol-5-yl]-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[3-Methyl-1-(6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-1H-pyrazol-5-yl]-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[3-Méthyl-1-(6-méthyl-4-oxo-1,4-dihydro-2-pyrimidinyl)-1H-pyrazol-5-yl]-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
TCMDC-124945
CHEMBL529312
N-(3-methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl)-2,2-diphenylacetamide

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

ZINC07419105 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.839202978 GlaxoSmithKline Malaria Set

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 115.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.62
ACD/KOC (pH 5.5): 531.93
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 14.93
ACD/KOC (pH 7.4): 174.12
Polar Surface Area: 88 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 311.0±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-017  (Modified Grain method)
    Subcooled liquid VP: 7.58E-014 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):  19.54
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.224E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -15.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1330
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1565  (months      )
   Biowin4 (Primary Survey Model) :   3.3496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2209
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9514
 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):  1.01E-011 Pa (7.58E-014 mm Hg)
  Log Koa (Koawin est  ): 17.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E+005 
       Octanol/air (Koa) model:  1.72E+005 
   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 = 282.9760 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.215 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  3.435E+005
      Log Koc:  5.536 

 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 = 1.282 (BCF = 19.15)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.001E+013  hours   (3.751E+012 days)
    Half-Life from Model Lake :  9.82E+014  hours   (4.092E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.00196         0.874        1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.14            1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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