ChemSpider 2D Image | N-(2-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}phenyl)propanamide | C27H29N3O2

N-(2-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}phenyl)propanamide

  • Molecular FormulaC27H29N3O2
  • Average mass427.538 Da
  • Monoisotopic mass427.225983 Da
  • ChemSpider ID4129460

More details:

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

N-(2-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}phenyl)propanamid [German] [ACD/IUPAC Name]
N-(2-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}phenyl)propanamide [ACD/IUPAC Name]
N-(2-{[4-(Diphénylméthyl)-1-pipérazinyl]carbonyl}phényl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[2-[[4-(diphenylmethyl)-1-piperazinyl]carbonyl]phenyl]- [ACD/Index Name]
816436-52-9 [RN]
AC1NL4OL
AGN-PC-0LJYDD
AKOS000502931
ARONIS014019
JHRMCZGIQUVNPJ-UHFFFAOYSA-N
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 625.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.6±3.0 kJ/mol
    Flash Point: 332.3±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 127.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 583.67
    ACD/KOC (pH 5.5): 3010.94
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 822.08
    ACD/KOC (pH 7.4): 4240.85
    Polar Surface Area: 53 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 357.3±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-014  (Modified Grain method)
    Subcooled liquid VP: 1.61E-011 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):  1.017
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -14.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0152
   Biowin2 (Non-Linear Model)     :   0.9758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9351  (months      )
   Biowin4 (Primary Survey Model) :   3.3635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1574
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7747
 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):  2.15E-009 Pa (1.61E-011 mm Hg)
  Log Koa (Koawin est  ): 18.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+003 
       Octanol/air (Koa) model:  9.14E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.6320 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.513E+005
      Log Koc:  5.546 

 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 = 2.282 (BCF = 191.3)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.486E+013  hours   (1.036E+012 days)
    Half-Life from Model Lake : 2.712E+014  hours   (1.13E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       2.4e-005        1.69         1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.89            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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