ChemSpider 2D Image | N-[2-Nitro-5-(1-piperazinyl)phenyl]-2-adamantanamine | C20H28N4O2

N-[2-Nitro-5-(1-piperazinyl)phenyl]-2-adamantanamine

  • Molecular FormulaC20H28N4O2
  • Average mass356.462 Da
  • Monoisotopic mass356.221222 Da
  • ChemSpider ID2209861

More details:

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

N-[2-Nitro-5-(1-piperazinyl)phenyl]-2-adamantanamin [German] [ACD/IUPAC Name]
N-[2-Nitro-5-(1-piperazinyl)phenyl]-2-adamantanamine [ACD/IUPAC Name]
N-[2-Nitro-5-(1-pipérazinyl)phényl]-2-adamantanamine [French] [ACD/IUPAC Name]
N-[2-Nitro-5-(piperazin-1-yl)phenyl]adamantan-2-amine
Tricyclo[3.3.1.13,7]decan-2-amine, N-[2-nitro-5-(1-piperazinyl)phenyl]- [ACD/Index Name]
2-adamantyl[2-nitro-5-(1-piperazinyl)phenyl]amine
524034-78-4 [RN]
Adamantan-2-yl-(2-nitro-5-piperazin-1-yl-phenyl)-amine
N-(2-nitro-5-piperazin-1-ylphenyl)adamantan-2-amine
N-[2-nitro-5-(piperazin-1-yl)phenyl]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: 1.3±0.1 g/cm3
    Boiling Point: 575.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.8±30.1 °C
    Index of Refraction: 1.632
    Molar Refractivity: 101.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 4.35
    ACD/KOC (pH 5.5): 16.81
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 187.14
    ACD/KOC (pH 7.4): 723.04
    Polar Surface Area: 73 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 284.5±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-017  (Modified Grain method)
    Subcooled liquid VP: 9.06E-015 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):  1578
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.471E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -21.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2922
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0439  (months      )
   Biowin4 (Primary Survey Model) :   2.9789  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3054
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9462
 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):  1.21E-012 Pa (9.06E-015 mm Hg)
  Log Koa (Koawin est  ): 23.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E+006 
       Octanol/air (Koa) model:  3.78E+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 = 354.5374 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.722 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    :  1.838E+005
      Log Koc:  5.264 

 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 = 0.704 (BCF = 5.053)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.054E+020  hours   (4.393E+018 days)
    Half-Life from Model Lake :  1.15E+021  hours   (4.792E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.59e-008       0.724        1000       
   Water     27.2            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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