ChemSpider 2D Image | 4-Biphenylyl[4-(2-pyrimidinyl)-1-piperazinyl]methanone | C21H20N4O

4-Biphenylyl[4-(2-pyrimidinyl)-1-piperazinyl]methanone

  • Molecular FormulaC21H20N4O
  • Average mass344.410 Da
  • Monoisotopic mass344.163696 Da
  • ChemSpider ID1621720

More details:

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

4-Biphenylyl[4-(2-pyrimidinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
4-Biphenylyl[4-(2-pyrimidinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
4-Biphénylyl[4-(2-pyrimidinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [1,1'-biphenyl]-4-yl[4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
2-[4-(4-biphenylylcarbonyl)-1-piperazinyl]pyrimidine
4-phenylphenyl 4-pyrimidin-2-ylpiperazinyl ketone
Biphenyl-4-yl-(4-pyrimidin-2-yl-piperazin-1-yl)-methanone
biphenyl-4-yl[4-(pyrimidin-2-yl)piperazin-1-yl]methanone
MFCD03397659

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

MLS000057654 [DBID]
SMR000067754 [DBID]
ZINC02773163 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 587.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 309.0±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 168.94
ACD/KOC (pH 5.5): 1269.07
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 219.40
ACD/KOC (pH 7.4): 1648.14
Polar Surface Area: 49 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 281.5±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-008 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):  17.89
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.500E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7166
   Biowin2 (Non-Linear Model)     :   0.5952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1510  (months      )
   Biowin4 (Primary Survey Model) :   3.2731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0932
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2137
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 13.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  5.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5509 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9901
      Log Koc:  3.996 

 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 = 1.620 (BCF = 41.69)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+009  hours   (4.231E+007 days)
    Half-Life from Model Lake : 1.108E+010  hours   (4.616E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.000594        3.69         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.274           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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