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

2-(Adamantan-1-yl)-1-{4-[3-(ethylamino)-4-nitrophenyl]-1-piperazinyl}ethanone

  • Molecular FormulaC24H34N4O3
  • Average mass426.552 Da
  • Monoisotopic mass426.263092 Da
  • ChemSpider ID2237464

More details:

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

2-(Adamantan-1-yl)-1-{4-[3-(ethylamino)-4-nitrophenyl]-1-piperazinyl}ethanon [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-1-{4-[3-(ethylamino)-4-nitrophenyl]-1-piperazinyl}ethanone [ACD/IUPAC Name]
2-(Adamantan-1-yl)-1-{4-[3-(éthylamino)-4-nitrophényl]-1-pipérazinyl}éthanone [French] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-1-{4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl}ethanone
Ethanone, 1-[4-[3-(ethylamino)-4-nitrophenyl]-1-piperazinyl]-2-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-{4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl}-2-(tricyclo[3.3.1.13,7]dec-1-yl)ethanone
2-(1-adamantyl)-1-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
2-Adamantan-1-yl-1-[4-(3-ethylamino-4-nitro-phenyl)-piperazin-1-yl]-ethanone
5-[4-(1-adamantylacetyl)-1-piperazinyl]-N-ethyl-2-nitroaniline
714279-37-5 [RN]

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

ZINC04125123 [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: 650.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.3±31.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 120.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 5.33
    ACD/BCF (pH 5.5): 6606.28
    ACD/KOC (pH 5.5): 18874.30
    ACD/LogD (pH 7.4): 5.33
    ACD/BCF (pH 7.4): 6608.69
    ACD/KOC (pH 7.4): 18881.18
    Polar Surface Area: 81 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 342.0±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-012  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  0.06148
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.764E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -12.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1734
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4309  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7795  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4343
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0284
 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):  2.32E-007 Pa (1.74E-009 mm Hg)
  Log Koa (Koawin est  ): 18.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  2.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.8120 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.023 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.347E+005
      Log Koc:  5.728 

 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 = 3.386 (BCF = 2433)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.54E+011  hours   (1.058E+010 days)
    Half-Life from Model Lake : 2.771E+012  hours   (1.155E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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-006       0.934        1000       
   Water     2.33            4.32e+003    1000       
   Soil      75.6            8.64e+003    1000       
   Sediment  22              3.89e+004    0          
     Persistence Time: 1.04e+004 hr

    Click to predict properties on the Chemicalize site


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