ChemSpider 2D Image | N-(2-Chloro-4-methylphenyl)-4-[4-(2-methyl-2-propanyl)benzyl]-1-piperazinecarboxamide | C23H30ClN3O

N-(2-Chloro-4-methylphenyl)-4-[4-(2-methyl-2-propanyl)benzyl]-1-piperazinecarboxamide

  • Molecular FormulaC23H30ClN3O
  • Average mass399.957 Da
  • Monoisotopic mass399.207733 Da
  • ChemSpider ID12919575

More details:

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

1-Piperazinecarboxamide, N-(2-chloro-4-methylphenyl)-4-[[4-(1,1-dimethylethyl)phenyl]methyl]- [ACD/Index Name]
N-(2-Chlor-4-methylphenyl)-4-[4-(2-methyl-2-propanyl)benzyl]-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(2-Chloro-4-methylphenyl)-4-[4-(2-methyl-2-propanyl)benzyl]-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(2-Chloro-4-méthylphényl)-4-[4-(2-méthyl-2-propanyl)benzyl]-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(4-tert-butylbenzyl)-N-(2-chloro-4-methylphenyl)piperazine-1-carboxamide
4-(4-tert-Butyl-benzyl)-piperazine-1-carboxylic acid (2-chloro-4-methyl-phenyl)-amide
4-[(4-TERT-BUTYLPHENYL)METHYL]-N-(2-CHLORO-4-METHYLPHENYL)PIPERAZINE-1-CARBOXAMIDE
MFCD08593337

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

Density: 1.2±0.1 g/cm3
Boiling Point: 549.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.0±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 116.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 695.15
ACD/KOC (pH 5.5): 2174.71
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4468.28
ACD/KOC (pH 7.4): 13978.61
Polar Surface Area: 36 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 340.4±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-011  (Modified Grain method)
    Subcooled liquid VP: 7.78E-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):  0.03567
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15534 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 :   4.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.793E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -11.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0402
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5669  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5954  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3654
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7412
 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):  1.04E-006 Pa (7.78E-009 mm Hg)
  Log Koa (Koawin est  ): 17.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89 
       Octanol/air (Koa) model:  7.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1928 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.149E+005
      Log Koc:  5.332 

 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 = 3.749 (BCF = 5606)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.439E+010  hours   (1.016E+009 days)
    Half-Life from Model Lake : 2.661E+011  hours   (1.109E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       9.03e-006       2            1000       
   Water     1.49            4.32e+003    1000       
   Soil      64.6            8.64e+003    1000       
   Sediment  33.9            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

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