ChemSpider 2D Image | 1-[2-Nitro-5-(1-piperazinyl)phenyl]azepane | C16H24N4O2

1-[2-Nitro-5-(1-piperazinyl)phenyl]azepane

  • Molecular FormulaC16H24N4O2
  • Average mass304.387 Da
  • Monoisotopic mass304.189911 Da
  • ChemSpider ID2250675

More details:

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

1-[2-Nitro-5-(1-piperazinyl)phenyl]azepan [German] [ACD/IUPAC Name]
1-[2-Nitro-5-(1-piperazinyl)phenyl]azepane [ACD/IUPAC Name]
1-[2-Nitro-5-(1-pipérazinyl)phényl]azépane [French] [ACD/IUPAC Name]
1H-Azepine, hexahydro-1-[2-nitro-5-(1-piperazinyl)phenyl]- [ACD/Index Name]
1-(2-nitro-5-piperazin-1-ylphenyl)azepane
1-(2-Nitro-5-piperazin-1-yl-phenyl)-azepane
1-[2-nitro-5-(piperazin-1-yl)phenyl]azepane
939955-27-8 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 514.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 264.7±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 85.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 0.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.20
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 11.09
    ACD/KOC (pH 7.4): 94.84
    Polar Surface Area: 64 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 259.6±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-016  (Modified Grain method)
    Subcooled liquid VP: 2.45E-013 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):  1.118e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.653E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -19.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3455
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0391  (months      )
   Biowin4 (Primary Survey Model) :   2.8744  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1202
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0605
 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):  3.27E-011 Pa (2.45E-013 mm Hg)
  Log Koa (Koawin est  ): 21.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E+004 
       Octanol/air (Koa) model:  3.46E+008 
   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 = 332.7563 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.143 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    :  6.596E+004
      Log Koc:  4.819 

 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 = 0.217 (BCF = 1.649)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.804E+018  hours   (1.585E+017 days)
    Half-Life from Model Lake : 4.149E+019  hours   (1.729E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.73e-008       0.771        1000       
   Water     40.5            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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