ChemSpider 2D Image | 2-[4-(4-Butoxy-3-ethoxybenzyl)-1-piperazinyl]-N-methylacetamide | C20H33N3O3

2-[4-(4-Butoxy-3-ethoxybenzyl)-1-piperazinyl]-N-methylacetamide

  • Molecular FormulaC20H33N3O3
  • Average mass363.494 Da
  • Monoisotopic mass363.252197 Da
  • ChemSpider ID7143389

More details:

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

1-Piperazineacetamide, 4-[(4-butoxy-3-ethoxyphenyl)methyl]-N-methyl- [ACD/Index Name]
2-[4-(4-Butoxy-3-ethoxybenzyl)-1-piperazinyl]-N-methylacetamid [German] [ACD/IUPAC Name]
2-[4-(4-Butoxy-3-ethoxybenzyl)-1-piperazinyl]-N-methylacetamide [ACD/IUPAC Name]
2-[4-(4-Butoxy-3-éthoxybenzyl)-1-pipérazinyl]-N-méthylacétamide [French] [ACD/IUPAC Name]
2-{4-[(4-BUTOXY-3-ETHOXYPHENYL)METHYL]PIPERAZIN-1-YL}-N-METHYLACETAMIDE

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±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 269.1±30.1 °C
Index of Refraction: 1.523
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 28.63
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 15.58
ACD/KOC (pH 7.4): 241.51
Polar Surface Area: 54 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 340.9±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-010  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  145.5
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7774.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.410E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -14.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7464
   Biowin2 (Non-Linear Model)     :   0.9193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0142  (months      )
   Biowin4 (Primary Survey Model) :   3.3760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2743
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7256
 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):  2.75E-006 Pa (2.06E-008 mm Hg)
  Log Koa (Koawin est  ): 16.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  6.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.7338 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.536 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.431E+004
      Log Koc:  4.386 

 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 = 0.695 (BCF = 4.956)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.803E+013  hours   (7.514E+011 days)
    Half-Life from Model Lake : 1.967E+014  hours   (8.197E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       3.05e-008       0.984        1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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