ChemSpider 2D Image | N-Butyl-4-(diphenylmethyl)-1-piperazinecarboxamide | C22H29N3O

N-Butyl-4-(diphenylmethyl)-1-piperazinecarboxamide

  • Molecular FormulaC22H29N3O
  • Average mass351.485 Da
  • Monoisotopic mass351.231049 Da
  • ChemSpider ID2088175

More details:

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

1-Piperazinecarboxamide, N-butyl-4-(diphenylmethyl)- [ACD/Index Name]
4-benzhydryl-N-butyltetrahydropyrazine-1(2H)-carboxamide
N-Butyl-4-(diphenylmethyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-Butyl-4-(diphenylmethyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-Butyl-4-(diphénylméthyl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
(4-(DIPHENYLMETHYL)PIPERAZINYL)-N-BUTYLFORMAMIDE
[4-(diphenylmethyl)piperazinyl]-N-butylcarboxamide
4-Benzhydryl-N-butylpiperazine-1-carboxamide
681801-59-2 [RN]
MFCD01480780 [MDL number]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 521.3±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.1±27.1 °C
Index of Refraction: 1.575
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 123.38
ACD/KOC (pH 5.5): 748.52
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 451.29
ACD/KOC (pH 7.4): 2737.77
Polar Surface Area: 36 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 320.3±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-010  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  2.384
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.217E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -12.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7396
   Biowin2 (Non-Linear Model)     :   0.7749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5100  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1184
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5230
 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):  4.65E-006 Pa (3.49E-008 mm Hg)
  Log Koa (Koawin est  ): 16.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  3.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.5216 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.724E+005
      Log Koc:  5.758 

 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 = 2.371 (BCF = 234.8)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.419E+010  hours   (2.675E+009 days)
    Half-Life from Model Lake : 7.003E+011  hours   (2.918E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       4.48e-006       1.92         1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.52            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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