ChemSpider 2D Image | N-(2,6-Dichlorophenyl)-2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]acetamide | C17H21Cl2N3O3

N-(2,6-Dichlorophenyl)-2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]acetamide

  • Molecular FormulaC17H21Cl2N3O3
  • Average mass386.273 Da
  • Monoisotopic mass385.096008 Da
  • ChemSpider ID4968538

More details:

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

1-Piperazineacetamide, N-(2,6-dichlorophenyl)-4-[(tetrahydro-2-furanyl)carbonyl]- [ACD/Index Name]
N-(2,6-Dichlorophenyl)-2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(2,6-Dichlorophényl)-2-[4-(tétrahydro-2-furanylcarbonyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-(2,6-Dichlorphenyl)-2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
MFCD06056476
N-(2,6-dichlorophenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
N-(2,6-Dichloro-phenyl)-2-[4-(tetrahydro-furan-2-carbonyl)-piperazin-1-yl]-acetamide
N-(2,6-dichlorophenyl)-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: 1.4±0.1 g/cm3
    Boiling Point: 597.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.0±30.1 °C
    Index of Refraction: 1.611
    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: 1.28
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 10.95
    ACD/KOC (pH 5.5): 192.73
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 11.01
    ACD/KOC (pH 7.4): 193.80
    Polar Surface Area: 62 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 278.1±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  1535
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.139E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -14.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0665
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5605  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0729  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0302
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4973
 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):  2.88E-007 Pa (2.16E-009 mm Hg)
  Log Koa (Koawin est  ): 14.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  91.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.2741 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  551.4
      Log Koc:  2.741 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.22E+012  hours   (2.592E+011 days)
    Half-Life from Model Lake : 6.785E+013  hours   (2.827E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.02e-006       1.88         1000       
   Water     51.8            4.32e+003    1000       
   Soil      48.1            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement