ChemSpider 2D Image | [4-(Diethylamino)phenyl][4-(4-nitrophenyl)-1-piperazinyl]methanone | C21H26N4O3

[4-(Diethylamino)phenyl][4-(4-nitrophenyl)-1-piperazinyl]methanone

  • Molecular FormulaC21H26N4O3
  • Average mass382.456 Da
  • Monoisotopic mass382.200500 Da
  • ChemSpider ID2374136

More details:

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

(4-Diethylamino-phenyl)-[4-(4-nitro-phenyl)-piperazin-1-yl]-methanone
[4-(Diethylamino)phenyl][4-(4-nitrophenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[4-(Diethylamino)phenyl][4-(4-nitrophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[4-(Diéthylamino)phényl][4-(4-nitrophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[4-(diethylamino)phenyl][4-(4-nitrophenyl)piperazin-1-yl]methanone
Methanone, [4-(diethylamino)phenyl][4-(4-nitrophenyl)-1-piperazinyl]- [ACD/Index Name]
[4-(diethylamino)phenyl][4-(4-nitrophenyl)piperazino]methanone
4-(diethylamino)phenyl 4-(4-nitrophenyl)piperazinyl ketone
diethyl(4-{[4-(4-nitrophenyl)piperazin-1-yl]carbonyl}phenyl)amine
MFCD01196111
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00855862 [DBID]
ZINC04853141 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 590.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.7±30.1 °C
Index of Refraction: 1.620
Molar Refractivity: 109.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 217.23
ACD/KOC (pH 5.5): 1523.86
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 279.21
ACD/KOC (pH 7.4): 1958.62
Polar Surface Area: 73 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 312.6±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-011  (Modified Grain method)
    Subcooled liquid VP: 9.16E-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):  1.911
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.917E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -13.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0601
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6206  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4120
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4462
 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):  1.22E-006 Pa (9.16E-009 mm Hg)
  Log Koa (Koawin est  ): 16.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  1.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.4097 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.902E+004
      Log Koc:  4.463 

 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 = 1.935 (BCF = 86.19)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.426E+012  hours   (5.941E+010 days)
    Half-Life from Model Lake : 1.556E+013  hours   (6.481E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       2.09e-007       1.19         1000       
   Water     5.01            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.436           3.89e+004    0          
     Persistence Time: 7.45e+003 hr

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