ChemSpider 2D Image | 4-{4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}[1]benzofuro[3,2-d]pyrimidine | C23H22N4O

4-{4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}[1]benzofuro[3,2-d]pyrimidine

  • Molecular FormulaC23H22N4O
  • Average mass370.447 Da
  • Monoisotopic mass370.179352 Da
  • ChemSpider ID1523461

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}[1]benzofuro[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
4-{4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}[1]benzofuro[3,2-d]pyrimidine [ACD/IUPAC Name]
4-{4-[(2E)-3-Phényl-2-propén-1-yl]-1-pipérazinyl}[1]benzofuro[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
Benzofuro[3,2-d]pyrimidine, 4-[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]- [ACD/Index Name]
1164461-76-0 [RN]
4-[4-((2E)-3-phenylprop-2-enyl)piperazinyl]benzo[d]pyrimidino[5,4-b]furan
4-[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl][1]benzofuro[3,2-d]pyrimidine
4-[4-(3-Phenyl-allyl)-piperazin-1-yl]-benzo[4,5]furo[3,2-d]pyrimidine
4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
4-[4-[(E)-cinnamyl]piperazino]benzofuro[3,2-d]pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000041560 [DBID]
SMR000044666 [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: 575.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.5±30.1 °C
    Index of Refraction: 1.697
    Molar Refractivity: 114.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 157.21
    ACD/KOC (pH 5.5): 828.96
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 730.99
    ACD/KOC (pH 7.4): 3854.41
    Polar Surface Area: 45 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 59.8±3.0 dyne/cm
    Molar Volume: 296.7±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-011  (Modified Grain method)
    Subcooled liquid VP: 9.51E-009 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):  0.8914
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.167E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -12.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4207
   Biowin2 (Non-Linear Model)     :   0.0660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8348  (months      )
   Biowin4 (Primary Survey Model) :   2.8193  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1415
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4728
 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):  1.27E-006 Pa (9.51E-009 mm Hg)
  Log Koa (Koawin est  ): 16.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37 
       Octanol/air (Koa) model:  1.69E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.8499 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 187.4499 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.714 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.685 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.383E+005
      Log Koc:  5.642 

 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 = 2.560 (BCF = 363.2)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.866E+011  hours   (7.774E+009 days)
    Half-Life from Model Lake : 2.035E+012  hours   (8.481E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       3.78e-006       1.05         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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