ChemSpider 2D Image | 2-(4-Benzyl-1-piperazinyl)-N-mesitylacetamide | C22H29N3O

2-(4-Benzyl-1-piperazinyl)-N-mesitylacetamide

  • Molecular FormulaC22H29N3O
  • Average mass351.485 Da
  • Monoisotopic mass351.231049 Da
  • ChemSpider ID912041

More details:

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

1-Piperazineacetamide, 4-(phenylmethyl)-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
2-(4-Benzyl-1-piperazinyl)-N-mesitylacetamid [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperazinyl)-N-mesitylacetamide [ACD/IUPAC Name]
2-(4-Benzyl-1-pipérazinyl)-N-mésitylacétamide [French] [ACD/IUPAC Name]
2-(4-benzylpiperazin-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
2-(4-Benzyl-piperazin-1-yl)-N-(2,4,6-trimethyl-phenyl)-acetamide

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

AH-262/31957033 [DBID]
BAS 01059897 [DBID]
CBDivE_003512 [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: 499.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.9±28.7 °C
Index of Refraction: 1.602
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 12.74
ACD/KOC (pH 5.5): 108.78
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 124.42
ACD/KOC (pH 7.4): 1062.63
Polar Surface Area: 36 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 314.2±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-011  (Modified Grain method)
    Subcooled liquid VP: 9.28E-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):  43.06
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.948E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -13.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6719
   Biowin2 (Non-Linear Model)     :   0.4485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6561  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7693  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1221
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9080
 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):  1.24E-006 Pa (9.28E-009 mm Hg)
  Log Koa (Koawin est  ): 15.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42 
       Octanol/air (Koa) model:  1.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.3377 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.724E+004
      Log Koc:  4.941 

 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 = 1.238 (BCF = 17.28)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.717E+011  hours   (2.382E+010 days)
    Half-Life from Model Lake : 6.237E+012  hours   (2.599E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       7.68e-007       1.2          1000       
   Water     11.9            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  0.112           3.89e+004    0          
     Persistence Time: 4.78e+003 hr

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