ChemSpider 2D Image | 1-[4-(3-{[1-(Adamantan-1-yl)ethyl]amino}-4-nitrophenyl)-1-piperazinyl]ethanone | C24H34N4O3

1-[4-(3-{[1-(Adamantan-1-yl)ethyl]amino}-4-nitrophenyl)-1-piperazinyl]ethanone

  • Molecular FormulaC24H34N4O3
  • Average mass426.552 Da
  • Monoisotopic mass426.263092 Da
  • ChemSpider ID2188998

More details:

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

1-[4-(3-{[1-(Adamantan-1-yl)ethyl]amino}-4-nitrophenyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(3-{[1-(Adamantan-1-yl)ethyl]amino}-4-nitrophenyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
1-[4-(3-{[1-(Adamantan-1-yl)éthyl]amino}-4-nitrophényl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
1-[4-(3-{[1-(Adamantan-1-yl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]ethanone
Ethanone, 1-[4-[4-nitro-3-[(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
1-[4-(4-nitro-3-{[1-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]amino}phenyl)piperazin-1-yl]ethanone
1-[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanone
1-{4-[3-(1-Adamantan-1-yl-ethylamino)-4-nitro-phenyl]-piperazin-1-yl}-ethanone
432524-31-7 [RN]
5-(4-acetyl-1-piperazinyl)-N-[1-(1-adamantyl)ethyl]-2-nitroaniline

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 645.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 344.4±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 120.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.98
    ACD/LogD (pH 5.5): 5.25
    ACD/BCF (pH 5.5): 5737.21
    ACD/KOC (pH 5.5): 17062.86
    ACD/LogD (pH 7.4): 5.25
    ACD/BCF (pH 7.4): 5738.04
    ACD/KOC (pH 7.4): 17065.33
    Polar Surface Area: 81 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 340.1±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-020  (Modified Grain method)
    Subcooled liquid VP: 9.98E-017 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):  16.51
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.457E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -23.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1312
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5982  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8865  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4080
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5495
 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):  1.33E-014 Pa (9.98E-017 mm Hg)
  Log Koa (Koawin est  ): 26.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+008 
       Octanol/air (Koa) model:  2.88E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.5579 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.781 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.984E+006
      Log Koc:  6.297 

 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 = 1.190 (BCF = 15.5)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.014E+022  hours   (8.393E+020 days)
    Half-Life from Model Lake : 2.198E+023  hours   (9.156E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       3.77e-009       0.893        1000       
   Water     12.9            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  0.108           3.89e+004    0          
     Persistence Time: 4.55e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement