ChemSpider 2D Image | NGD 94-1 | C18H20N6

NGD 94-1

  • Molecular FormulaC18H20N6
  • Average mass320.392 Da
  • Monoisotopic mass320.174957 Da
  • ChemSpider ID164175

More details:

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

178928-68-2 [RN]
2-{4-[(2-Phenyl-1H-imidazol-4-yl)methyl]-1-piperazinyl}pyrimidin [German] [ACD/IUPAC Name]
2-{4-[(2-Phenyl-1H-imidazol-4-yl)methyl]-1-piperazinyl}pyrimidine [ACD/IUPAC Name]
2-{4-[(2-Phényl-1H-imidazol-4-yl)méthyl]-1-pipérazinyl}pyrimidine [French] [ACD/IUPAC Name]
2-{4-[(2-phenyl-1h-imidazol-4-yl)methyl]piperazin-1-yl}pyrimidine
2-{4-[(2-Phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}pyrimidine
2-Phenyl-5-(4-((2-Pyrimidinyl)-Piperazin-1-Yl)-Methyl)-Imidazole
DO9M06BFRJ
NGD 94-1
Pyrimidine, 2-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]-1-piperazinyl]- [ACD/Index Name]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3298
      D4 Receptors Tocris Bioscience 3298
      Dopamine Receptors Tocris Bioscience 3298
      High affinity D4 receptor ligand; selective over D1, D2, D3 and D5 receptors. Displays antagonist activity at the human D4.2 receptor (Ki = 3.6 nM in transfected CHO cells) and exhibits agonist activi ty at the D4.4 receptor in HEK 293 cells. Tocris Bioscience 3298
      High affinity D4 receptor ligand; selective over D1, D2, D3 and D5 receptors. Displays antagonist activity at the human D4.2 receptor (Ki = 3.6 nM in transfected CHO cells) and exhibits agonist activity at the D4.4 receptor in HEK 293 cells. Tocris Bioscience 3298
      Selective D4 receptor ligand Tocris Bioscience 3298

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.5±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.47
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 15.15
ACD/KOC (pH 7.4): 223.56
Polar Surface Area: 61 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 254.3±3.0 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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-009 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):  3096
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2921.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -11.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3126
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0035  (months      )
   Biowin4 (Primary Survey Model) :   2.8144  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3135
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4417
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 12.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  1.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0031 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4105
      Log Koc:  3.613 

 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 = 0.640 (BCF = 4.367)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.087E+009  hours   (2.12E+008 days)
    Half-Life from Model Lake :  5.55E+010  hours   (2.312E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00154         1.27         1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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