ChemSpider 2D Image | N-(4-Butylphenyl)-4-(3,4-dichlorophenyl)-1-piperazinecarboxamide | C21H25Cl2N3O

N-(4-Butylphenyl)-4-(3,4-dichlorophenyl)-1-piperazinecarboxamide

  • Molecular FormulaC21H25Cl2N3O
  • Average mass406.349 Da
  • Monoisotopic mass405.137482 Da
  • ChemSpider ID12600715

More details:

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

1-Piperazinecarboxamide, N-(4-butylphenyl)-4-(3,4-dichlorophenyl)- [ACD/Index Name]
N-(4-Butylphenyl)-4-(3,4-dichlorophenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(4-Butylphényl)-4-(3,4-dichlorophényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Butylphenyl)-4-(3,4-dichlorphenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-(3,4-Dichloro-phenyl)-piperazine-1-carboxylic acid (4-butyl-phenyl)-amide
MFCD06079146
N-(4-butylphenyl)-4-(3,4-dichlorophenyl)piperazine-1-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.1±31.5 °C
Index of Refraction: 1.617
Molar Refractivity: 112.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8439.98
ACD/KOC (pH 5.5): 22491.82
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8442.73
ACD/KOC (pH 7.4): 22499.13
Polar Surface Area: 36 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 321.1±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-011  (Modified Grain method)
    Subcooled liquid VP: 5.13E-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):  0.009386
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.045E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -10.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1471
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8567  (months      )
   Biowin4 (Primary Survey Model) :   2.8433  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3893
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6585
 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):  6.84E-007 Pa (5.13E-009 mm Hg)
  Log Koa (Koawin est  ): 16.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39 
       Octanol/air (Koa) model:  1.65E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.7382 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.361E+005
      Log Koc:  5.373 

 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 = 4.236 (BCF = 1.721e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+009  hours   (5.248E+007 days)
    Half-Life from Model Lake : 1.374E+010  hours   (5.725E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.000559        2.18         1000       
   Water     1.7             1.44e+003    1000       
   Soil      45.4            2.88e+003    1000       
   Sediment  52.9            1.3e+004     0          
     Persistence Time: 5.71e+003 hr

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