ChemSpider 2D Image | 4-Butyl-N-(5-chloro-2,4-dimethoxyphenyl)-1-piperazinecarboxamide | C17H26ClN3O3

4-Butyl-N-(5-chloro-2,4-dimethoxyphenyl)-1-piperazinecarboxamide

  • Molecular FormulaC17H26ClN3O3
  • Average mass355.860 Da
  • Monoisotopic mass355.166260 Da
  • ChemSpider ID12919687

More details:

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

1-Piperazinecarboxamide, 4-butyl-N-(5-chloro-2,4-dimethoxyphenyl)- [ACD/Index Name]
4-Butyl-N-(5-chlor-2,4-dimethoxyphenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-Butyl-N-(5-chloro-2,4-dimethoxyphenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-Butyl-N-(5-chloro-2,4-diméthoxyphényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-butyl-N-(5-chloro-2,4-dimethoxyphenyl)piperazine-1-carboxamide
MFCD08593364

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

Density: 1.2±0.1 g/cm3
Boiling Point: 520.6±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: 268.6±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 5.25
ACD/KOC (pH 5.5): 42.54
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 120.42
ACD/KOC (pH 7.4): 975.34
Polar Surface Area: 54 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 297.7±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-007 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):  9.611
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.05 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-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.062E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -13.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5627
   Biowin2 (Non-Linear Model)     :   0.5143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1334  (months      )
   Biowin4 (Primary Survey Model) :   3.3043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2101
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4344
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 16.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  6.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.3044 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1500
      Log Koc:  3.176 

 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 = 1.801 (BCF = 63.24)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.459E+011  hours   (2.691E+010 days)
    Half-Life from Model Lake : 7.046E+012  hours   (2.936E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       8.41e-008       1.13         1000       
   Water     9.77            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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