ChemSpider 2D Image | N,4-Diphenyl-1-piperazinecarboxamide | C17H19N3O

N,4-Diphenyl-1-piperazinecarboxamide

  • Molecular FormulaC17H19N3O
  • Average mass281.352 Da
  • Monoisotopic mass281.152802 Da
  • ChemSpider ID227196

More details:

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

1-Piperazinecarboxamide, N,4-diphenyl- [ACD/Index Name]
MFCD01358911 [MDL number]
N,4-Diphenyl-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N,4-Diphenyl-1-piperazinecarboxamide [ACD/IUPAC Name]
N,4-Diphényl-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4791-20-2 [RN]
4-Phenyl-piperazine-1-carboxylic acid phenylamide
AC1L5ZWV
AC1Q5KK7
AGN-PC-0BXM6S
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-360/40219880 [DBID]
BIM-0026618.P001 [DBID]
CBMicro_026731 [DBID]
NCIOpen2_005159 [DBID]
NSC88247 [DBID]
ZINC01055926 [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: 511.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.3±30.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 83.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.42
    ACD/KOC (pH 5.5): 586.24
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.26
    ACD/KOC (pH 7.4): 606.90
    Polar Surface Area: 36 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 231.4±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
    Subcooled liquid VP: 6.59E-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):  35.42
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.292 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 :   6.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -10.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6645
   Biowin2 (Non-Linear Model)     :   0.5960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1636  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0487
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2368
 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):  8.79E-005 Pa (6.59E-007 mm Hg)
  Log Koa (Koawin est  ): 13.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0341 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.552 
       Mackay model           :  0.732 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.0011 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8283
      Log Koc:  3.918 

 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 = 1.687 (BCF = 48.68)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.486E+009  hours   (6.191E+007 days)
    Half-Life from Model Lake : 1.621E+010  hours   (6.753E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       1.35e-005       1.16         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.356           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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