ChemSpider 2D Image | [4-(5,7-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl](4-methylphenyl)methanone | C30H27N5O

[4-(5,7-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl](4-methylphenyl)methanone

  • Molecular FormulaC30H27N5O
  • Average mass473.568 Da
  • Monoisotopic mass473.221558 Da
  • ChemSpider ID17580073

More details:

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

[4-(5,7-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl](4-methylphenyl)methanon [German] [ACD/IUPAC Name]
[4-(5,7-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl](4-methylphenyl)methanone [ACD/IUPAC Name]
[4-(5,7-Diphényl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-pipérazinyl](4-méthylphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl](4-methylphenyl)- [ACD/Index Name]
[4-(5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl](4-methylphenyl)methanone
[4-(5,7-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-piperazin-1-yl]-p-tolyl-methanone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 653.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.0±31.5 °C
Index of Refraction: 1.679
Molar Refractivity: 144.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 188.48
ACD/KOC (pH 5.5): 729.29
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 1986.68
ACD/KOC (pH 7.4): 7687.13
Polar Surface Area: 54 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 382.1±7.0 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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-016  (Modified Grain method)
    Subcooled liquid VP: 6.11E-013 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):  0.01966
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.845E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -20.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8378
   Biowin2 (Non-Linear Model)     :   0.7166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8128  (months      )
   Biowin4 (Primary Survey Model) :   3.0232  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4031
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7490
 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):  8.15E-011 Pa (6.11E-013 mm Hg)
  Log Koa (Koawin est  ): 25.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E+004 
       Octanol/air (Koa) model:  1.05E+013 
   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 = 257.3393 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.926 Min
   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    :  2.322E+007
      Log Koc:  7.366 

 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 = 3.565 (BCF = 3672)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.403E+018  hours   (2.668E+017 days)
    Half-Life from Model Lake : 6.985E+019  hours   (2.91E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       2e-009          0.997        1000       
   Water     3.89            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  35.9            1.3e+004     0          
     Persistence Time: 4.37e+003 hr

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