ChemSpider 2D Image | [4-(Dimethylamino)phenyl][4-(4-nitrophenyl)-1-piperazinyl]methanone | C19H22N4O3

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

  • Molecular FormulaC19H22N4O3
  • Average mass354.403 Da
  • Monoisotopic mass354.169189 Da
  • ChemSpider ID2133670

More details:

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

[4-(Dimethylamino)phenyl][4-(4-nitrophenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[4-(Dimethylamino)phenyl][4-(4-nitrophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[4-(Diméthylamino)phényl][4-(4-nitrophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[4-(dimethylamino)phenyl][4-(4-nitrophenyl)piperazin-1-yl]methanone
Methanone, [4-(dimethylamino)phenyl][4-(4-nitrophenyl)-1-piperazinyl]- [ACD/Index Name]
(4-Dimethylamino-phenyl)-[4-(4-nitro-phenyl)-piperazin-1-yl]-methanone
4-(dimethylamino)phenyl 4-(4-nitrophenyl)piperazinyl ketone
dimethyl(4-{[4-(4-nitrophenyl)piperazin-1-yl]carbonyl}phenyl)amine
MFCD01216839
N,N-dimethyl-4-{[4-(4-nitrophenyl)-1-piperazinyl]carbonyl}aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0009176.P001 [DBID]
CBMicro_008989 [DBID]
EU-0004194 [DBID]
ZINC05014613 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 574.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.4±30.1 °C
Index of Refraction: 1.638
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.22
ACD/KOC (pH 5.5): 822.41
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.89
ACD/KOC (pH 7.4): 829.06
Polar Surface Area: 73 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 279.6±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-010  (Modified Grain method)
    Subcooled liquid VP: 3.55E-008 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):  19.55
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.064E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -13.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0734
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6826  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4274
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4982
 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):  4.73E-006 Pa (3.55E-008 mm Hg)
  Log Koa (Koawin est  ): 16.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  3.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.3180 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7774
      Log Koc:  3.891 

 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 = 1.179 (BCF = 15.11)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.417E+012  hours   (1.007E+011 days)
    Half-Life from Model Lake : 2.637E+013  hours   (1.099E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       4.95e-008       1.03         1000       
   Water     13.3            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.48e+003 hr

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