ChemSpider 2D Image | 4-(4-Bromophenyl)-6-phenyl-2-(1-piperidinyl)pyrimidine | C21H20BrN3

4-(4-Bromophenyl)-6-phenyl-2-(1-piperidinyl)pyrimidine

  • Molecular FormulaC21H20BrN3
  • Average mass394.308 Da
  • Monoisotopic mass393.084045 Da
  • ChemSpider ID1698962

More details:

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

4-(4-Bromophenyl)-6-phenyl-2-(1-piperidinyl)pyrimidine [ACD/IUPAC Name]
4-(4-Bromophényl)-6-phényl-2-(1-pipéridinyl)pyrimidine [French] [ACD/IUPAC Name]
4-(4-Bromophenyl)-6-phenyl-2-(piperidin-1-yl)pyrimidine
4-(4-Bromphenyl)-6-phenyl-2-(1-piperidinyl)pyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 4-(4-bromophenyl)-6-phenyl-2-(1-piperidinyl)- [ACD/Index Name]
4-(4-bromophenyl)-6-phenyl-2-piperidin-1-ylpyrimidine
4-(4-Bromo-phenyl)-6-phenyl-2-piperidin-1-yl-pyrimidine

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

ZINC02963919 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 560.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.9±27.9 °C
Index of Refraction: 1.624
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.08
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 16835.60
ACD/KOC (pH 5.5): 35835.00
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18592.15
ACD/KOC (pH 7.4): 39573.85
Polar Surface Area: 29 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 294.9±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  0.005674
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.829E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -4.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3723
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9590  (months      )
   Biowin4 (Primary Survey Model) :   2.8422  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1982
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5750
 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):  2.79E-006 Pa (2.09E-008 mm Hg)
  Log Koa (Koawin est  ): 11.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  0.0845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4058 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.477E+005
      Log Koc:  5.169 

 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 = 4.500 (BCF = 3.163e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2916  hours   (121.5 days)
    Half-Life from Model Lake : 3.198E+004  hours   (1332 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.0319          3.75         1000       
   Water     1.67            1.44e+003    1000       
   Soil      33.2            2.88e+003    1000       
   Sediment  65.1            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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