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ChemSpider 2D Image | N,1-Dimethyl-3,5-dinitro-6-[4-(phenylsulfonyl)-1-piperazinyl]-1,4-dihydro-2-pyridinamine | C17H22N6O6S

N,1-Dimethyl-3,5-dinitro-6-[4-(phenylsulfonyl)-1-piperazinyl]-1,4-dihydro-2-pyridinamine

  • Molecular FormulaC17H22N6O6S
  • Average mass438.458 Da
  • Monoisotopic mass438.132141 Da
  • ChemSpider ID3868102

More details:

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

2-Pyridinamine, 1,4-dihydro-N,1-dimethyl-3,5-dinitro-6-[4-(phenylsulfonyl)-1-piperazinyl]- [ACD/Index Name]
N,1-Dimethyl-3,5-dinitro-6-[4-(phenylsulfonyl)-1-piperazinyl]-1,4-dihydro-2-pyridinamin [German] [ACD/IUPAC Name]
N,1-Dimethyl-3,5-dinitro-6-[4-(phenylsulfonyl)-1-piperazinyl]-1,4-dihydro-2-pyridinamine [ACD/IUPAC Name]
N,1-Diméthyl-3,5-dinitro-6-[4-(phénylsulfonyl)-1-pipérazinyl]-1,4-dihydro-2-pyridinamine [French] [ACD/IUPAC Name]
339020-84-7 [RN]
6-[4-(benzenesulfonyl)piperazin-1-yl]-N,1-dimethyl-3,5-dinitro-1,4-dihydropyridin-2-amine
MFCD00127604 [MDL number]
N,1-dimethyl-3,5-dinitro-6-[4-(phenylsulfonyl)piperazino]-1,4-dihydro-2-pyridinamine
N-methyl-N-{1-methyl-3,5-dinitro-6-[4-(phenylsulfonyl)piperazino]-1,4-dihydro-2-pyridinyl}amine

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 600.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 316.9±34.3 °C
    Index of Refraction: 1.678
    Molar Refractivity: 108.7±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): -0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.19
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 2.58
    ACD/KOC (pH 7.4): 66.65
    Polar Surface Area: 156 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 75.7±5.0 dyne/cm
    Molar Volume: 288.3±5.0 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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-013  (Modified Grain method)
    Subcooled liquid VP: 1.69E-010 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):  4629
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.930E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -14.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4102
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7671  (months      )
   Biowin4 (Primary Survey Model) :   2.6873  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5881
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1545
 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):  2.25E-008 Pa (1.69E-010 mm Hg)
  Log Koa (Koawin est  ): 14.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  133 
       Octanol/air (Koa) model:  89.5 
   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 = 257.7166 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.882 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.227500 E-17 cm3/molecule-sec
      Half-Life =     5.037 Days (at 7E11 mol/cm3)
   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    :  3.8E+004
      Log Koc:  4.580 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+013  hours   (4.481E+011 days)
    Half-Life from Model Lake : 1.173E+014  hours   (4.888E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       1.18e-005       0.988        1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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