ChemSpider 2D Image | N-(5-Chloro-2-methylphenyl)-2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]acetamide | C18H24ClN3O3

N-(5-Chloro-2-methylphenyl)-2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]acetamide

  • Molecular FormulaC18H24ClN3O3
  • Average mass365.854 Da
  • Monoisotopic mass365.150604 Da
  • ChemSpider ID4968185

More details:

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

1-Piperazineacetamide, N-(5-chloro-2-methylphenyl)-4-[(tetrahydro-2-furanyl)carbonyl]- [ACD/Index Name]
N-(5-Chlor-2-methylphenyl)-2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methylphenyl)-2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthylphényl)-2-[4-(tétrahydro-2-furanylcarbonyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
MFCD06056495
N-(5-chloro-2-methylphenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
N-(5-Chloro-2-methyl-phenyl)-2-[4-(tetrahydro-furan-2-carbonyl)-piperazin-1-yl]-acetamide
N-(5-chloro-2-methylphenyl)-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]acetamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 579.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.4±30.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 96.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.61
    ACD/KOC (pH 5.5): 259.51
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.74
    ACD/KOC (pH 7.4): 261.56
    Polar Surface Area: 62 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 282.4±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-011  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  823.4
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.216E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -13.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3133
   Biowin2 (Non-Linear Model)     :   0.0199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7373  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0658
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4668
 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):  4.37E-007 Pa (3.28E-009 mm Hg)
  Log Koa (Koawin est  ): 14.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86 
       Octanol/air (Koa) model:  177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.0589 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  540.2
      Log Koc:  2.733 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.072E+012  hours   (1.697E+011 days)
    Half-Life from Model Lake : 4.442E+013  hours   (1.851E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       9.29e-007       1.76         1000       
   Water     48.3            4.32e+003    1000       
   Soil      51.6            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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