ChemSpider 2D Image | N,N'-1,4-Piperazinediylbis[1-(1-methyl-5-nitro-1H-imidazol-2-yl)methanimine] | C14H18N10O4

N,N'-1,4-Piperazinediylbis[1-(1-methyl-5-nitro-1H-imidazol-2-yl)methanimine]

  • Molecular FormulaC14H18N10O4
  • Average mass390.357 Da
  • Monoisotopic mass390.151245 Da
  • ChemSpider ID90771

More details:

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

1,4-Piperazinediamine, N1,N4-bis[(1-methyl-5-nitro-1H-imidazol-2-yl)methylene]- [ACD/Index Name]
N,N'-1,4-Piperazindiylbis[1-(1-methyl-5-nitro-1H-imidazol-2-yl)methanimin] [German] [ACD/IUPAC Name]
N,N'-1,4-Piperazinediylbis[1-(1-methyl-5-nitro-1H-imidazol-2-yl)methanimine] [ACD/IUPAC Name]
N,N'-1,4-Pipérazinediylbis[1-(1-méthyl-5-nitro-1H-imidazol-2-yl)méthanimine] [French] [ACD/IUPAC Name]
54093-05-9 [RN]

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

HOE 316 [DBID]
NSC303591 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 673.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 361.2±34.3 °C
Index of Refraction: 1.743
Molar Refractivity: 98.4±0.5 cm3
#H bond acceptors: 14
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.11
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.54
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.98
Polar Surface Area: 158 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 77.5±7.0 dyne/cm
Molar Volume: 243.3±7.0 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) =  -2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  736.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-021  (Modified Grain method)
    Subcooled liquid VP: 6.24E-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):  1.064e+004
       log Kow used: -2.56 (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:
       Hydrazines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.56  (KowWin est)
  Log Kaw used:  -26.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2562
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1647  (months      )
   Biowin4 (Primary Survey Model) :   3.1747  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5724
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5796
 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):  8.32E-016 Pa (6.24E-018 mm Hg)
  Log Koa (Koawin est  ): 23.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E+009 
       Octanol/air (Koa) model:  1.69E+011 
   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 =  59.9354 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.142 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    :  7821
      Log Koc:  3.893 

 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: -2.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+025  hours   (4.945E+023 days)
    Half-Life from Model Lake : 1.295E+026  hours   (5.394E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.27e-010       4.28         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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