ChemSpider 2D Image | N-(2-Biphenylyl)-2-[4-(2-furoyl)-1-piperazinyl]acetamide | C23H23N3O3

N-(2-Biphenylyl)-2-[4-(2-furoyl)-1-piperazinyl]acetamide

  • Molecular FormulaC23H23N3O3
  • Average mass389.447 Da
  • Monoisotopic mass389.173950 Da
  • ChemSpider ID974758

More details:

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

1-Piperazineacetamide, N-[1,1'-biphenyl]-2-yl-4-(2-furanylcarbonyl)- [ACD/Index Name]
N-(2-Biphenylyl)-2-[4-(2-furoyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(2-Biphenylyl)-2-[4-(2-furoyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(2-Biphénylyl)-2-[4-(2-furoyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-(Biphenyl-2-yl)-2-[4-(2-furoyl)piperazin-1-yl]acetamide
2-[4-(2-furylcarbonyl)piperazinyl]-N-(2-phenylphenyl)acetamide
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(2-phenylphenyl)acetamide
333758-73-9 [RN]
N-(biphenyl-2-yl)-2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]acetamide
N-[1,1'-biphenyl]-2-yl-2-[4-(2-furoyl)-1-piperazinyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03058409 [DBID]
MLS000110535 [DBID]
SMR000106464 [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: 593.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.4±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 110.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.68
    ACD/KOC (pH 5.5): 587.60
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.79
    ACD/KOC (pH 7.4): 611.09
    Polar Surface Area: 66 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 312.2±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-013  (Modified Grain method)
    Subcooled liquid VP: 6.18E-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):  274.4
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  209.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.044E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -13.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9053
   Biowin2 (Non-Linear Model)     :   0.9196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9973  (months      )
   Biowin4 (Primary Survey Model) :   3.4136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0511
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7556
 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):  8.24E-009 Pa (6.18E-011 mm Hg)
  Log Koa (Koawin est  ): 14.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  364 
       Octanol/air (Koa) model:  191 
   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 = 167.4801 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.84E+004
      Log Koc:  4.766 

 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 = 0.303 (BCF = 2.011)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.837E+012  hours   (7.654E+010 days)
    Half-Life from Model Lake : 2.004E+013  hours   (8.35E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000159        1.53         1000       
   Water     38.7            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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