ChemSpider 2D Image | N-[5-(4-Methyl-1-piperazinyl)-2-nitrophenyl]-2-adamantanamine | C21H30N4O2

N-[5-(4-Methyl-1-piperazinyl)-2-nitrophenyl]-2-adamantanamine

  • Molecular FormulaC21H30N4O2
  • Average mass370.488 Da
  • Monoisotopic mass370.236877 Da
  • ChemSpider ID2214155

More details:

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

N-[5-(4-Methyl-1-piperazinyl)-2-nitrophenyl]-2-adamantanamin [German] [ACD/IUPAC Name]
N-[5-(4-Methyl-1-piperazinyl)-2-nitrophenyl]-2-adamantanamine [ACD/IUPAC Name]
N-[5-(4-Méthyl-1-pipérazinyl)-2-nitrophényl]-2-adamantanamine [French] [ACD/IUPAC Name]
N-[5-(4-Methylpiperazin-1-yl)-2-nitrophenyl]adamantan-2-amine
Tricyclo[3.3.1.13,7]decan-2-amine, N-[5-(4-methyl-1-piperazinyl)-2-nitrophenyl]- [ACD/Index Name]
2-adamantyl[5-(4-methyl-1-piperazinyl)-2-nitrophenyl]amine
591726-48-6 [RN]
Adamantan-2-yl-[5-(4-methyl-piperazin-1-yl)-2-nitro-phenyl]-amine
N-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]tricyclo[3.3.1.13,7]decan-2-amine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 562.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.1±30.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 106.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 73.72
    ACD/KOC (pH 5.5): 233.27
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2542.37
    ACD/KOC (pH 7.4): 8044.78
    Polar Surface Area: 64 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 299.6±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-017  (Modified Grain method)
    Subcooled liquid VP: 1.32E-014 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):  855.8
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.594 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -21.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0736
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7336  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6274  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4649
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2779
 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):  1.76E-012 Pa (1.32E-014 mm Hg)
  Log Koa (Koawin est  ): 23.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+006 
       Octanol/air (Koa) model:  2.79E+010 
   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 = 358.8022 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.463 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    :  2.236E+005
      Log Koc:  5.350 

 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 = 0.866 (BCF = 7.348)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.885E+019  hours   (2.036E+018 days)
    Half-Life from Model Lake : 5.329E+020  hours   (2.221E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       1.33e-008       0.715        1000       
   Water     22.5            4.32e+003    1000       
   Soil      77.4            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 3.09e+003 hr

    Click to predict properties on the Chemicalize site


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