ChemSpider 2D Image | 2-[3-(2,6-Dimethyl-1-piperazinyl)phenyl]-2-phenylpentanamide | C23H31N3O

2-[3-(2,6-Dimethyl-1-piperazinyl)phenyl]-2-phenylpentanamide

  • Molecular FormulaC23H31N3O
  • Average mass365.512 Da
  • Monoisotopic mass365.246704 Da
  • ChemSpider ID117281

More details:

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

2-[3-(2,6-Dimethyl-1-piperazinyl)phenyl]-2-phenylpentanamid [German] [ACD/IUPAC Name]
2-[3-(2,6-Dimethyl-1-piperazinyl)phenyl]-2-phenylpentanamide [ACD/IUPAC Name]
2-[3-(2,6-Diméthyl-1-pipérazinyl)phényl]-2-phénylpentanamide [French] [ACD/IUPAC Name]
Benzeneacetamide, 3-(2,6-dimethyl-1-piperazinyl)-α-phenyl-α-propyl- [ACD/Index Name]
149838-21-1 [RN]
150034-24-5 [RN]
BENZENEACETAMIDE,N-[3-(2,6-DIMETHYL-1-PIPERIDINYL)PROPYL]-A-PHENYL-
α-Phenyl-N-(3-(2,6-dimethyl-1-piperizinyl)α-propyl)benzeneacetamide

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

PD 85639 [DBID]
PD-85639 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 562.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.8±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.44
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 26.25
ACD/KOC (pH 7.4): 154.68
Polar Surface Area: 58 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 344.8±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-011  (Modified Grain method)
    Subcooled liquid VP: 4.16E-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):  1.906
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.015E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -13.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6764
   Biowin2 (Non-Linear Model)     :   0.3711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9167  (months      )
   Biowin4 (Primary Survey Model) :   3.1325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0058
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9521
 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):  5.55E-007 Pa (4.16E-009 mm Hg)
  Log Koa (Koawin est  ): 17.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41 
       Octanol/air (Koa) model:  9.51E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 336.8824 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.860 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.83E+005
      Log Koc:  5.452 

 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 = 2.382 (BCF = 240.8)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.771E+012  hours   (7.38E+010 days)
    Half-Life from Model Lake : 1.932E+013  hours   (8.051E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       9.48e-007       0.762        1000       
   Water     8.49            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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