ChemSpider 2D Image | 1-{4-[3-(Methylamino)-4-nitrophenyl]-1-piperazinyl}ethanone | C13H18N4O3

1-{4-[3-(Methylamino)-4-nitrophenyl]-1-piperazinyl}ethanone

  • Molecular FormulaC13H18N4O3
  • Average mass278.307 Da
  • Monoisotopic mass278.137878 Da
  • ChemSpider ID2237442

More details:






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

1-{4-[3-(Methylamino)-4-nitrophenyl]-1-piperazinyl}ethanon [German] [ACD/IUPAC Name]
1-{4-[3-(Methylamino)-4-nitrophenyl]-1-piperazinyl}ethanone [ACD/IUPAC Name]
1-{4-[3-(Méthylamino)-4-nitrophényl]-1-pipérazinyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[3-(methylamino)-4-nitrophenyl]-1-piperazinyl]- [ACD/Index Name]
1-[4-(3-Methylamino-4-nitro-phenyl)-piperazin-1-yl]-ethanone
1-[4-[3-(methylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
1-{4-[3-(METHYLAMINO)-4-NITROPHENYL]PIPERAZIN-1-YL}ETHAN-1-ONE
1-{4-[3-(methylamino)-4-nitrophenyl]piperazin-1-yl}ethanone
5-(4-acetyl-1-piperazinyl)-N-methyl-2-nitroaniline
714279-14-8 [RN]

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

ZINC04125008 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 543.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.5±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.60
ACD/KOC (pH 5.5): 282.06
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.60
ACD/KOC (pH 7.4): 282.09
Polar Surface Area: 81 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 215.3±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-008  (Modified Grain method)
    Subcooled liquid VP: 2.43E-006 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):  1382
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4035.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -12.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0811
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9706  (months      )
   Biowin4 (Primary Survey Model) :   3.1469  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3149
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2240
 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):  0.000324 Pa (2.43E-006 mm Hg)
  Log Koa (Koawin est  ): 14.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00926 
       Octanol/air (Koa) model:  44.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.426 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.1552 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  702.5
      Log Koc:  2.847 

 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 = 0.268 (BCF = 1.855)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.97E+011  hours   (1.654E+010 days)
    Half-Life from Model Lake : 4.331E+012  hours   (1.805E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.52e-008       1.04         1000       
   Water     39.4            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.37e+003 hr




                    

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