ChemSpider 2D Image | 2-{4-[4-(Diphenylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl}phenol | C28H28N4O

2-{4-[4-(Diphenylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl}phenol

  • Molecular FormulaC28H28N4O
  • Average mass436.548 Da
  • Monoisotopic mass436.226318 Da
  • ChemSpider ID1177183

More details:

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

2-{4-[4-(Diphenylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl}phenol
2-{4-[4-(Diphenylmethyl)piperazin-4-ium-1-yl]-6-methyl-2-pyrimidinyl}phenolat [German] [ACD/IUPAC Name]
2-{4-[4-(Diphenylmethyl)piperazin-4-ium-1-yl]-6-methyl-2-pyrimidinyl}phenolate [ACD/IUPAC Name]
2-{4-[4-(Diphénylméthyl)pipérazin-4-ium-1-yl]-6-méthyl-2-pyrimidinyl}phénolate [French] [ACD/IUPAC Name]
Phenol, 2-[4-[4-(diphenylmethyl)-1-piperazinyl]-6-methyl-2-pyrimidinyl]-
Piperazinium, 1-(diphenylmethyl)-4-[2-(2-hydroxyphenyl)-6-methyl-4-pyrimidinyl]-, inner salt [ACD/Index Name]
2-[4-(4-benzhydrylpiperazin-4-ium-1-yl)-6-methylpyrimidin-2-yl]phenolate
2-{4-[4-(diphenylmethyl)piperazin-4-ium-1-yl]-6-methylpyrimidin-2-yl}phenolate
378757-96-1 [RN]

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

    Density:
    Boiling Point: 547.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 284.7±30.1 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 155.86
    ACD/KOC (pH 5.5): 519.75
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 821.21
    ACD/KOC (pH 7.4): 2738.59
    Polar Surface Area: 57 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-014  (Modified Grain method)
    Subcooled liquid VP: 7.03E-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):  28.57
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.041E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -16.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5559
   Biowin2 (Non-Linear Model)     :   0.0723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7504  (months      )
   Biowin4 (Primary Survey Model) :   2.6228  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4582
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0467
 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):  9.37E-010 Pa (7.03E-012 mm Hg)
  Log Koa (Koawin est  ): 20.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E+003 
       Octanol/air (Koa) model:  7.24E+007 
   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 = 238.5171 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.363E+006
      Log Koc:  6.867 

 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 = 2.357 (BCF = 227.3)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.581E+015  hours   (6.585E+013 days)
    Half-Life from Model Lake : 1.724E+016  hours   (7.184E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       8.05e-007       1.08         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement