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Search term: HIRVZODWXBIPRP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-(4-Acetylphenyl)-4-(3-chlorophenyl)-1-piperazinecarboxamide | C19H20ClN3O2

N-(4-Acetylphenyl)-4-(3-chlorophenyl)-1-piperazinecarboxamide

  • Molecular FormulaC19H20ClN3O2
  • Average mass357.834 Da
  • Monoisotopic mass357.124420 Da
  • ChemSpider ID1085859

More details:

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

1-Piperazinecarboxamide, N-(4-acetylphenyl)-4-(3-chlorophenyl)- [ACD/Index Name]
N-(4-Acetylphenyl)-4-(3-chlorophenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(4-Acétylphényl)-4-(3-chlorophényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Acetylphenyl)-4-(3-chlorphenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-(3-Chloro-phenyl)-piperazine-1-carboxylic acid (4-acetyl-phenyl)-amide
701276-38-2 [RN]
cid_1294876
MFCD04220105
N-(4-acetylphenyl)[4-(3-chlorophenyl)piperazinyl]carboxamide
N-(4-acetylphenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide

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

MLS000050502 [DBID]
SMR000076427 [DBID]
ZINC01117513 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 610.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.9±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 98.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 153.38
    ACD/KOC (pH 5.5): 1276.51
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 153.56
    ACD/KOC (pH 7.4): 1278.01
    Polar Surface Area: 53 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 274.8±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-008 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):  6.595
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -13.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1963
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9245  (months      )
   Biowin4 (Primary Survey Model) :   2.8559  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1683
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3560
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 16.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  1.82E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.8726 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3746
      Log Koc:  3.574 

 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 = 1.098 (BCF = 12.52)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.243E+012  hours   (5.179E+010 days)
    Half-Life from Model Lake : 1.356E+013  hours   (5.65E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       3.5e-007        1.48         1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.673           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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