ChemSpider 2D Image | 1,1',1''-(2,4,6-Trinitrobenzene-1,3,5-triyl)tripiperidine | C21H30N6O6

1,1',1''-(2,4,6-Trinitrobenzene-1,3,5-triyl)tripiperidine

  • Molecular FormulaC21H30N6O6
  • Average mass462.500 Da
  • Monoisotopic mass462.222687 Da
  • ChemSpider ID2351702

More details:

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

1,1',1''-(2,4,6-Trinitrobenzene-1,3,5-triyl)tripiperidine [ACD/IUPAC Name]
1,1',1''-(2,4,6-Trinitrobenzène-1,3,5-triyl)tripipéridine [French] [ACD/IUPAC Name]
1,1',1''-(2,4,6-Trinitrobenzol-1,3,5-triyl)tripiperidin [German] [ACD/IUPAC Name]
Piperidine, 1,1',1''-(2,4,6-trinitrobenzene-1,3,5-triyl)tris- [ACD/Index Name]
1-[2,4,6-trinitro-3,5-di(piperidin-1-yl)phenyl]piperidine
330685-21-7 [RN]

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

BAS 00253372 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 699.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.5±3.0 kJ/mol
    Flash Point: 377.1±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 120.3±0.3 cm3
    #H bond acceptors: 12
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 13.17
    ACD/LogD (pH 5.5): 8.16
    ACD/BCF (pH 5.5): 939656.38
    ACD/KOC (pH 5.5): 656175.38
    ACD/LogD (pH 7.4): 8.16
    ACD/BCF (pH 7.4): 939656.38
    ACD/KOC (pH 7.4): 656175.38
    Polar Surface Area: 147 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 341.8±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  753.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-022  (Modified Grain method)
    Subcooled liquid VP: 1.76E-018 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):  0.2513
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.473E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -16.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6990
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0713  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0982  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0099
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -5.0545
 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):  2.35E-016 Pa (1.76E-018 mm Hg)
  Log Koa (Koawin est  ): 20.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+010 
       Octanol/air (Koa) model:  3.82E+007 
   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 = 276.8216 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.820 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    :  1.992E+006
      Log Koc:  6.299 

 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 = 2.273 (BCF = 187.6)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.106E+015  hours   (4.607E+013 days)
    Half-Life from Model Lake : 1.206E+016  hours   (5.026E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.00938         0.927        1000       
   Water     6.62            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  1.95            3.89e+004    0          
     Persistence Time: 4.51e+003 hr

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