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Search term: INDZNFYWJKSYQF (Found by InChIKey (skeleton match))
ChemSpider 2D Image | {4-[3-(Ethylamino)-4-nitrophenyl]-1-piperazinyl}(4-ethylphenyl)methanone | C21H26N4O3

{4-[3-(Ethylamino)-4-nitrophenyl]-1-piperazinyl}(4-ethylphenyl)methanone

  • Molecular FormulaC21H26N4O3
  • Average mass382.456 Da
  • Monoisotopic mass382.200500 Da
  • ChemSpider ID2233259

More details:

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

{4-[3-(Ethylamino)-4-nitrophenyl]-1-piperazinyl}(4-ethylphenyl)methanon [German] [ACD/IUPAC Name]
{4-[3-(Ethylamino)-4-nitrophenyl]-1-piperazinyl}(4-ethylphenyl)methanone [ACD/IUPAC Name]
{4-[3-(Éthylamino)-4-nitrophényl]-1-pipérazinyl}(4-éthylphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[3-(ethylamino)-4-nitrophenyl]-1-piperazinyl](4-ethylphenyl)- [ACD/Index Name]
[4-(3-Ethylamino-4-nitro-phenyl)-piperazin-1-yl]-(4-ethyl-phenyl)-methanone
[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone
{4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl}(4-ethylphenyl)methanone
709001-75-2 [RN]
N-ethyl-5-[4-(4-ethylbenzoyl)-1-piperazinyl]-2-nitroaniline
N-ETHYL-5-[4-(4-ETHYLBENZOYL)PIPERAZIN-1-YL]-2-NITROANILINE

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

ZINC04703638 [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: 614.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 325.3±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 110.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1187.05
    ACD/KOC (pH 5.5): 5524.12
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1187.43
    ACD/KOC (pH 7.4): 5525.90
    Polar Surface Area: 81 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 310.4±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-011  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  1.506
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -13.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0862
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6656  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5982
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7015
 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):  6.63E-007 Pa (4.97E-009 mm Hg)
  Log Koa (Koawin est  ): 17.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53 
       Octanol/air (Koa) model:  6.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.7431 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.863E+004
      Log Koc:  4.587 

 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 = 2.380 (BCF = 240.1)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.209E+012  hours   (5.038E+010 days)
    Half-Life from Model Lake : 1.319E+013  hours   (5.496E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       4.26e-007       1            1000       
   Water     4.05            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.74            3.89e+004    0          
     Persistence Time: 8.11e+003 hr

    Click to predict properties on the Chemicalize site


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