ChemSpider 2D Image | N-(4-Chlorophenyl)-4-(2-furylmethyl)-1-piperazinecarboxamide | C16H18ClN3O2

N-(4-Chlorophenyl)-4-(2-furylmethyl)-1-piperazinecarboxamide

  • Molecular FormulaC16H18ClN3O2
  • Average mass319.786 Da
  • Monoisotopic mass319.108765 Da
  • ChemSpider ID4971579

More details:

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

1-Piperazinecarboxamide, N-(4-chlorophenyl)-4-(2-furanylmethyl)- [ACD/Index Name]
N-(4-Chlorophenyl)-4-(2-furylmethyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-4-(2-furylméthyl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Chlorophenyl)-4-(2-furylmethyl)piperazine-1-carboxamide
N-(4-Chlorphenyl)-4-(2-furylmethyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-Furan-2-ylmethyl-piperazine-1-carboxylic acid (4-chloro-phenyl)-amide
MFCD06175193
N-(4-chlorophenyl)[4-(2-furylmethyl)piperazinyl]carboxamide
N-(4-chlorophenyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide
N-(4-CHLOROPHENYL)-4-[(FURAN-2-YL)METHYL]PIPERAZINE-1-CARBOXAMIDE

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 495.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.5±28.7 °C
    Index of Refraction: 1.632
    Molar Refractivity: 85.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 11.39
    ACD/KOC (pH 5.5): 133.74
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.06
    ACD/KOC (pH 7.4): 517.39
    Polar Surface Area: 49 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 240.2±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-009  (Modified Grain method)
    Subcooled liquid VP: 3.69E-007 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):  47.33
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  253.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.868E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -12.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2076
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0311  (months      )
   Biowin4 (Primary Survey Model) :   2.9330  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2372
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7964
 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):  4.92E-005 Pa (3.69E-007 mm Hg)
  Log Koa (Koawin est  ): 14.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.061 
       Octanol/air (Koa) model:  175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.688 
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.5659 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9873
      Log Koc:  3.994 

 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 = 1.372 (BCF = 23.53)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.232E+010  hours   (2.597E+009 days)
    Half-Life from Model Lake : 6.799E+011  hours   (2.833E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       3.72e-007       1.17         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

    Click to predict properties on the Chemicalize site


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