ChemSpider 2D Image | 1-{4-[3-(Adamantan-2-ylamino)-4-nitrophenyl]-1-piperazinyl}ethanone | C22H30N4O3

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

  • Molecular FormulaC22H30N4O3
  • Average mass398.499 Da
  • Monoisotopic mass398.231781 Da
  • ChemSpider ID2583802

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

1-{4-[3-(Adamantan-2-ylamino)-4-nitrophenyl]-1-piperazinyl}ethanon [German] [ACD/IUPAC Name]
1-{4-[3-(Adamantan-2-ylamino)-4-nitrophenyl]-1-piperazinyl}ethanone [ACD/IUPAC Name]
1-{4-[3-(Adamantan-2-ylamino)-4-nitrophényl]-1-pipérazinyl}éthanone [French] [ACD/IUPAC Name]
1-{4-[3-(Adamantan-2-ylamino)-4-nitrophenyl]piperazin-1-yl}ethanone
Ethanone, 1-[4-[4-nitro-3-(tricyclo[3.3.1.13,7]dec-2-ylamino)phenyl]-1-piperazinyl]- [ACD/Index Name]
1-[4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
1-{4-[3-(Adamantan-2-ylamino)-4-nitro-phenyl]-piperazin-1-yl}-ethanone
1-{4-[4-nitro-3-(tricyclo[3.3.1.13,7]dec-2-ylamino)phenyl]piperazin-1-yl}ethanone
593237-82-2 [RN]
AC1MO1XC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04688299 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 643.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 343.2±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 111.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1653.22
    ACD/KOC (pH 5.5): 7002.69
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1653.42
    ACD/KOC (pH 7.4): 7003.51
    Polar Surface Area: 81 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 310.8±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-019  (Modified Grain method)
    Subcooled liquid VP: 2.71E-016 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):  158.2
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.842E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -23.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3285
   Biowin2 (Non-Linear Model)     :   0.0163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8723  (months      )
   Biowin4 (Primary Survey Model) :   3.0804  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3368
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7709
 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):  3.61E-014 Pa (2.71E-016 mm Hg)
  Log Koa (Koawin est  ): 25.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E+007 
       Octanol/air (Koa) model:  5.7E+012 
   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 = 294.6917 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.133 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    :  1.402E+005
      Log Koc:  5.147 

 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 = 0.463 (BCF = 2.904)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.432E+022  hours   (1.43E+021 days)
    Half-Life from Model Lake : 3.744E+023  hours   (1.56E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.29e-009       0.871        1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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