ChemSpider 2D Image | N-(4-Chloro-3-nitrophenyl)-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-phenylacetamide | C26H27ClN4O3

N-(4-Chloro-3-nitrophenyl)-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-phenylacetamide

  • Molecular FormulaC26H27ClN4O3
  • Average mass478.971 Da
  • Monoisotopic mass478.177155 Da
  • ChemSpider ID4018339

More details:

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

1-Piperazineacetamide, N-(4-chloro-3-nitrophenyl)-4-(2,3-dimethylphenyl)-α-phenyl- [ACD/Index Name]
N-(4-Chlor-3-nitrophenyl)-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-phenylacetamid [German] [ACD/IUPAC Name]
N-(4-Chloro-3-nitrophenyl)-2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-phenylacetamide [ACD/IUPAC Name]
N-(4-Chloro-3-nitrophényl)-2-[4-(2,3-diméthylphényl)-1-pipérazinyl]-2-phénylacétamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 671.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.1±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 134.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 639.38
ACD/KOC (pH 5.5): 1658.33
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 7885.02
ACD/KOC (pH 7.4): 20451.19
Polar Surface Area: 81 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 365.6±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) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-015  (Modified Grain method)
    Subcooled liquid VP: 4.32E-012 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):  0.000356
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -15.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0691
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0730  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3802  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6948
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.5199
 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):  5.76E-010 Pa (4.32E-012 mm Hg)
  Log Koa (Koawin est  ): 22.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E+003 
       Octanol/air (Koa) model:  6.07E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.5396 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.876 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.978E+006
      Log Koc:  6.474 

 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 = 4.698 (BCF = 4.988e+004)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.077E+014  hours   (4.487E+012 days)
    Half-Life from Model Lake : 1.175E+015  hours   (4.894E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       4.55e-006       0.796        1000       
   Water     0.647           4.32e+003    1000       
   Soil      53.4            8.64e+003    1000       
   Sediment  46              3.89e+004    0          
     Persistence Time: 1.48e+004 hr

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