ChemSpider 2D Image | 4-(4-Methyl-1-piperazinyl)-2-phenyl[1]benzofuro[3,2-d]pyrimidine | C21H20N4O

4-(4-Methyl-1-piperazinyl)-2-phenyl[1]benzofuro[3,2-d]pyrimidine

  • Molecular FormulaC21H20N4O
  • Average mass344.410 Da
  • Monoisotopic mass344.163696 Da
  • ChemSpider ID575213

More details:

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

4-(4-Methyl-1-piperazinyl)-2-phenyl[1]benzofuro[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
4-(4-Methyl-1-piperazinyl)-2-phenyl[1]benzofuro[3,2-d]pyrimidine [ACD/IUPAC Name]
4-(4-Méthyl-1-pipérazinyl)-2-phényl[1]benzofuro[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
Benzofuro[3,2-d]pyrimidine, 4-(4-methyl-1-piperazinyl)-2-phenyl- [ACD/Index Name]
330556-68-8 [RN]
4-(4-methylpiperazin-1-yl)-2-phenyl[1]benzofuro[3,2-d]pyrimidine
4-(4-methylpiperazin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
4-(4-Methyl-piperazin-1-yl)-2-phenyl-benzo[4,5]furo[3,2-d]pyrimidine
4-(4-methylpiperazin-1-yl)-2-phenylbenzofuro[3,2-d]pyrimidine
4-(4-methylpiperazinyl)-2-phenylbenzo[d]pyrimidino[5,4-b]furan

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

A0163/0007298 [DBID]
MLS000078767 [DBID]
SMR000037294 [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: 450.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.0±28.7 °C
    Index of Refraction: 1.675
    Molar Refractivity: 103.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 35.83
    ACD/KOC (pH 5.5): 213.66
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 428.67
    ACD/KOC (pH 7.4): 2555.94
    Polar Surface Area: 45 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 275.5±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  5.19
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.642E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -12.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4331
   Biowin2 (Non-Linear Model)     :   0.0928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8923  (months      )
   Biowin4 (Primary Survey Model) :   2.8568  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1337
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3359
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 16.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  2.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.0766 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 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    :  1.155E+005
      Log Koc:  5.063 

 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 = 2.013 (BCF = 103)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.379E+011  hours   (5.745E+009 days)
    Half-Life from Model Lake : 1.504E+012  hours   (6.268E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       2.43e-006       1.52         1000       
   Water     9.16            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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