ChemSpider 2D Image | 1-[(5-Methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-phenylpiperazine | C27H28N2O2

1-[(5-Methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-phenylpiperazine

  • Molecular FormulaC27H28N2O2
  • Average mass412.523 Da
  • Monoisotopic mass412.215088 Da
  • ChemSpider ID1143954

More details:

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

1-[(5-Methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-phenylpiperazin [German] [ACD/IUPAC Name]
1-[(5-Methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-phenylpiperazine [ACD/IUPAC Name]
1-[(5-Méthoxy-2-méthyl-3-phényl-1-benzofuran-6-yl)méthyl]-4-phénylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(5-methoxy-2-methyl-3-phenyl-6-benzofuranyl)methyl]-4-phenyl- [ACD/Index Name]
376386-46-8 [RN]
AC1LRD18
AGN-PC-0K4AOT
AKOS022132887
MCULE-4692970924
MolPort-002-167-359
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 555.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.4±30.1 °C
    Index of Refraction: 1.628
    Molar Refractivity: 125.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.89
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 1594.38
    ACD/KOC (pH 5.5): 4182.88
    ACD/LogD (pH 7.4): 5.48
    ACD/BCF (pH 7.4): 8427.93
    ACD/KOC (pH 7.4): 22110.88
    Polar Surface Area: 29 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 353.5±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-012  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  0.08906
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.223E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -10.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5834
   Biowin2 (Non-Linear Model)     :   0.2949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6890  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6949  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3259
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7831
 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):  2.12E-007 Pa (1.59E-009 mm Hg)
  Log Koa (Koawin est  ): 16.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  1.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 468.3300 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.444 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.758E+006
      Log Koc:  6.677 

 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 = 4.229 (BCF = 1.694e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.213E+009  hours   (5.056E+007 days)
    Half-Life from Model Lake : 1.324E+010  hours   (5.516E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.000632        0.548        1000       
   Water     0.921           4.32e+003    1000       
   Soil      53              8.64e+003    1000       
   Sediment  46              3.89e+004    0          
     Persistence Time: 1.27e+004 hr

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