ChemSpider 2D Image | 7-(3-Methylphenyl)-5-phenyl-4-(4-phenyl-1-piperazinyl)-7H-pyrrolo[2,3-d]pyrimidine | C29H27N5

7-(3-Methylphenyl)-5-phenyl-4-(4-phenyl-1-piperazinyl)-7H-pyrrolo[2,3-d]pyrimidine

  • Molecular FormulaC29H27N5
  • Average mass445.558 Da
  • Monoisotopic mass445.226654 Da
  • ChemSpider ID2759769

More details:

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

7-(3-Methylphenyl)-5-phenyl-4-(4-phenyl-1-piperazinyl)-7H-pyrrolo[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
7-(3-Methylphenyl)-5-phenyl-4-(4-phenyl-1-piperazinyl)-7H-pyrrolo[2,3-d]pyrimidine [ACD/IUPAC Name]
7-(3-Méthylphényl)-5-phényl-4-(4-phényl-1-pipérazinyl)-7H-pyrrolo[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidine, 7-(3-methylphenyl)-5-phenyl-4-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
393823-29-5 [RN]
5-Phenyl-4-(4-phenyl-piperazin-1-yl)-7-m-tolyl-7H-pyrrolo[2,3-d]pyrimidine
7-(3-methylphenyl)-5-phenyl-4-(4-phenylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
7-(3-methylphenyl)-5-phenyl-4-(4-phenylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine
7-(3-methylphenyl)-5-phenyl-4-(4-phenylpiperazinyl)pyrrolo[2,3-d]pyrimidine

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

EU-0028509 [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: 610.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.8±31.5 °C
    Index of Refraction: 1.676
    Molar Refractivity: 138.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.34
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 808.32
    ACD/KOC (pH 5.5): 2127.36
    ACD/LogD (pH 7.4): 5.45
    ACD/BCF (pH 7.4): 7894.98
    ACD/KOC (pH 7.4): 20778.22
    Polar Surface Area: 37 Å2
    Polarizability: 55.0±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 368.8±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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-014  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  0.001735
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.935E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -16.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4358
   Biowin2 (Non-Linear Model)     :   0.0269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6741  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5701  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5312
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2560
 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):  2.03E-009 Pa (1.52E-011 mm Hg)
  Log Koa (Koawin est  ): 23.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+003 
       Octanol/air (Koa) model:  3.58E+010 
   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 = 401.6572 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.173 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    :  2.016E+007
      Log Koc:  7.305 

 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 = 4.675 (BCF = 4.736e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.724E+014  hours   (3.218E+013 days)
    Half-Life from Model Lake : 8.426E+015  hours   (3.511E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       1.65e-007       0.639        1000       
   Water     0.662           4.32e+003    1000       
   Soil      53.6            8.64e+003    1000       
   Sediment  45.7            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

    Click to predict properties on the Chemicalize site


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