ChemSpider 2D Image | 1-{4-[3-(Ethylamino)-4-nitrophenyl]-1-piperazinyl}-2,2-dimethyl-1-propanone | C17H26N4O3

1-{4-[3-(Ethylamino)-4-nitrophenyl]-1-piperazinyl}-2,2-dimethyl-1-propanone

  • Molecular FormulaC17H26N4O3
  • Average mass334.413 Da
  • Monoisotopic mass334.200500 Da
  • ChemSpider ID3799586

More details:

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

1-{4-[3-(Ethylamino)-4-nitrophenyl]-1-piperazinyl}-2,2-dimethyl-1-propanon [German] [ACD/IUPAC Name]
1-{4-[3-(Ethylamino)-4-nitrophenyl]-1-piperazinyl}-2,2-dimethyl-1-propanone [ACD/IUPAC Name]
1-{4-[3-(Éthylamino)-4-nitrophényl]-1-pipérazinyl}-2,2-diméthyl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-[3-(ethylamino)-4-nitrophenyl]-1-piperazinyl]-2,2-dimethyl- [ACD/Index Name]
1-[4-(3-Ethylamino-4-nitro-phenyl)-piperazin-1-yl]-2,2-dimethyl-propan-1-one
1-{4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl}-2,2-dimethylpropan-1-one

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

ZINC04703749 [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: 554.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.8±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 273.20
ACD/KOC (pH 5.5): 1930.07
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 273.35
ACD/KOC (pH 7.4): 1931.11
Polar Surface Area: 81 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 281.4±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-009  (Modified Grain method)
    Subcooled liquid VP: 3.36E-007 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):  16.95
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -12.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1295
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6345  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9125  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3640
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6914
 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):  4.48E-005 Pa (3.36E-007 mm Hg)
  Log Koa (Koawin est  ): 15.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.067 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.707 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.2331 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5709
      Log Koc:  3.757 

 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 = 1.695 (BCF = 49.58)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.401E+011  hours   (5.839E+009 days)
    Half-Life from Model Lake : 1.529E+012  hours   (6.37E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       6.73e-008       1            1000       
   Water     6.2             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.232           3.89e+004    0          
     Persistence Time: 6.8e+003 hr

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