ChemSpider 2D Image | 2-(1-Piperidino)-3,5-dinitropyridine | C10H12N4O4

2-(1-Piperidino)-3,5-dinitropyridine

  • Molecular FormulaC10H12N4O4
  • Average mass252.227 Da
  • Monoisotopic mass252.085861 Da
  • ChemSpider ID535823

More details:

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

2-(1-Piperidino)-3,5-dinitropyridine
3,5-Dinitro-2-(1-piperidinyl)pyridin [German] [ACD/IUPAC Name]
3,5-Dinitro-2-(1-piperidinyl)pyridine [ACD/IUPAC Name]
3,5-Dinitro-2-(1-pipéridinyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 3,5-dinitro-2-(1-piperidinyl)- [ACD/Index Name]
2-piperidino-3,5-dinitropyridine
3,5-bisnitro-2-(1-piperidinyl)pyridine
3,5-dinitro-2-piperidin-1-ylpyridine
3',5'-Dinitro-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl
90871-11-7 [RN]
More...

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

AE-842/34027060 [DBID]
BAS 01815293 [DBID]
MLS000564603 [DBID]
SMR000177057 [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: 427.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.1±28.7 °C
Index of Refraction: 1.614
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.23
ACD/KOC (pH 5.5): 788.65
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.23
ACD/KOC (pH 7.4): 788.66
Polar Surface Area: 108 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 178.6±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-014  (Modified Grain method)
    Subcooled liquid VP: 9.14E-012 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):  4047
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.397E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -19.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0379
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0010  (months      )
   Biowin4 (Primary Survey Model) :   3.0673  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2414
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0404
 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):  1.22E-009 Pa (9.14E-012 mm Hg)
  Log Koa (Koawin est  ): 20.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+003 
       Octanol/air (Koa) model:  3.17E+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 =  25.6185 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.010 Hrs
   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    :  3428
      Log Koc:  3.535 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.871E+018  hours   (7.795E+016 days)
    Half-Life from Model Lake : 2.041E+019  hours   (8.504E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.44e-010       10           1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

Click to predict properties on the Chemicalize site


Advertisement