ChemSpider 2D Image | 6-[4-(Diphenylmethyl)-1-piperazinyl]-N~4~-(3-methyl-2-pyridinyl)-4,5-pyrimidinediamine | C27H29N7

6-[4-(Diphenylmethyl)-1-piperazinyl]-N4-(3-methyl-2-pyridinyl)-4,5-pyrimidinediamine

  • Molecular FormulaC27H29N7
  • Average mass451.566 Da
  • Monoisotopic mass451.248444 Da
  • ChemSpider ID12079967

More details:

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

4,5-Pyrimidinediamine, 6-[4-(diphenylmethyl)-1-piperazinyl]-N4-(3-methyl-2-pyridinyl)- [ACD/Index Name]
6-[4-(Diphenylmethyl)-1-piperazinyl]-N4-(3-methyl-2-pyridinyl)-4,5-pyrimidindiamin [German] [ACD/IUPAC Name]
6-[4-(Diphenylmethyl)-1-piperazinyl]-N4-(3-methyl-2-pyridinyl)-4,5-pyrimidinediamine [ACD/IUPAC Name]
6-[4-(Diphénylméthyl)-1-pipérazinyl]-N4-(3-méthyl-2-pyridinyl)-4,5-pyrimidinediamine [French] [ACD/IUPAC Name]
6-[4-(Diphenylmethyl)piperazin-1-yl]-N4-(3-methylpyridin-2-yl)pyrimidine-4,5-diamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 619.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.5±31.5 °C
Index of Refraction: 1.684
Molar Refractivity: 136.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 42.58
ACD/KOC (pH 5.5): 154.18
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1462.79
ACD/KOC (pH 7.4): 5296.46
Polar Surface Area: 83 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 359.2±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-014  (Modified Grain method)
    Subcooled liquid VP: 2.52E-011 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):  46.95
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.923E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -21.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1892
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1767  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3260  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9242
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9466
 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):  3.36E-009 Pa (2.52E-011 mm Hg)
  Log Koa (Koawin est  ): 24.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  893 
       Octanol/air (Koa) model:  5.85E+011 
   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 = 204.3392 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.386E+007
      Log Koc:  7.142 

 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 = 1.554 (BCF = 35.79)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.424E+020  hours   (5.931E+018 days)
    Half-Life from Model Lake : 1.553E+021  hours   (6.471E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       1.25e-012       1.26         1000       
   Water     7.33            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  0.173           3.89e+004    0          
     Persistence Time: 6.27e+003 hr

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