ChemSpider 2D Image | 3-Amino-6-chloro-N-(diaminomethylene)-5-(1-piperazinyl)-2-pyrazinecarboxamide | C10H15ClN8O

3-Amino-6-chloro-N-(diaminomethylene)-5-(1-piperazinyl)-2-pyrazinecarboxamide

  • Molecular FormulaC10H15ClN8O
  • Average mass298.732 Da
  • Monoisotopic mass298.105743 Da
  • ChemSpider ID115800

More details:






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

2-Pyrazinecarboxamide, 3-amino-6-chloro-N-(diaminomethylene)-5-(1-piperazinyl)- [ACD/Index Name]
3-Amino-6-chlor-N-(diaminomethylen)-5-(1-piperazinyl)-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3-Amino-6-chloro-N-(diaminomethylene)-5-(1-piperazinyl)-2-pyrazinecarboxamide [ACD/IUPAC Name]
3-Amino-6-chloro-N-(diaminométhylène)-5-(1-pipérazinyl)-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
127628-91-5 [RN]
2-Pyrazinecarboxamide,3-amino-N-(aminoiminomethyl)-6-chloro-5-(1-piperazinyl)-
5-PZA
N(5)-Piperazine-amiloride
N(5)-Piperazinylamiloride
Pyrazinecarboxamide, 3-amino-N-(aminoiminomethyl)-6-chloro-5-(1-piperazinyl)-

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

Density: 1.8±0.1 g/cm3
Boiling Point: 668.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.3±34.3 °C
Index of Refraction: 1.818
Molar Refractivity: 70.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.92
ACD/LogD (pH 5.5): -2.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.52
Polar Surface Area: 149 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 88.1±7.0 dyne/cm
Molar Volume: 163.2±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) =  -0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-010  (Modified Grain method)
    Subcooled liquid VP: 3.15E-008 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):  8.578e+004
       log Kow used: -0.98 (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
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.508E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.98  (KowWin est)
  Log Kaw used:  -22.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1377
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9671  (months      )
   Biowin4 (Primary Survey Model) :   2.8983  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3008
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2216
 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):  4.2E-006 Pa (3.15E-008 mm Hg)
  Log Koa (Koawin est  ): 21.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  2.23E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 347.7361 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.146 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1514
      Log Koc:  3.180 

 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: -0.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.588E+021  hours   (1.495E+020 days)
    Half-Life from Model Lake : 3.915E+022  hours   (1.631E+021 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       1.32e-016       0.738        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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