ChemSpider 2D Image | (E)-1,2-Diazenediylbis[(4-methyl-1-piperazinyl)methanone] | C12H22N6O2

(E)-1,2-Diazenediylbis[(4-methyl-1-piperazinyl)methanone]

  • Molecular FormulaC12H22N6O2
  • Average mass282.342 Da
  • Monoisotopic mass282.180420 Da
  • ChemSpider ID4750387
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-1,2-Diazendiylbis[(4-methyl-1-piperazinyl)methanon] [German] [ACD/IUPAC Name]
(E)-1,2-Diazenediylbis[(4-methyl-1-piperazinyl)methanone] [ACD/IUPAC Name]
(E)-1,2-Diazènediylbis[(4-méthyl-1-pipérazinyl)méthanone] [French] [ACD/IUPAC Name]
Methanone, 1,1'-[(E)-1,2-diazenediyl]bis[1-(4-methyl-1-piperazinyl)- [ACD/Index Name]
53202-52-1 [RN]
diazenedicarboxylic acid bis(N'-methylpiperazide)
DIP

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

AIDS030614 [DBID]
AIDS-030614 [DBID]
NSC 356028 [DBID]
NSC356028 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 382.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 185.2±30.7 °C
Index of Refraction: 1.628
Molar Refractivity: 76.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.24
ACD/LogD (pH 5.5): -2.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.80
Polar Surface Area: 72 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 214.2±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) =  -3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-007  (Modified Grain method)
    Subcooled liquid VP: 1.87E-005 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):  5.744e+005
       log Kow used: -3.37 (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 :   6.67E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.097E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.37  (KowWin est)
  Log Kaw used:  -19.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2026
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0656  (months      )
   Biowin4 (Primary Survey Model) :   2.8644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1389
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4329
 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):  0.00249 Pa (1.87E-005 mm Hg)
  Log Koa (Koawin est  ): 16.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  3.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0416 
       Mackay model           :  0.0878 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.1064 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2730
      Log Koc:  3.436 

 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: -3.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.475E+018  hours   (6.146E+016 days)
    Half-Life from Model Lake : 1.609E+019  hours   (6.704E+017 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       8.2e-015        1.3          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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