ChemSpider 2D Image | 3,5-Diamino-6-bromo-N-(diaminomethylene)-2-pyrazinecarboxamide | C6H8BrN7O

3,5-Diamino-6-bromo-N-(diaminomethylene)-2-pyrazinecarboxamide

  • Molecular FormulaC6H8BrN7O
  • Average mass274.078 Da
  • Monoisotopic mass272.997375 Da
  • ChemSpider ID2339445

More details:

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

2-Pyrazinecarboxamide, 3,5-diamino-6-bromo-N-(diaminomethylene)- [ACD/Index Name]
3,5-Diamino-6-brom-N-(diaminomethylen)-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3,5-Diamino-6-bromo-N-(diaminomethylene)-2-pyrazinecarboxamide [ACD/IUPAC Name]
3,5-Diamino-6-bromo-N-(diaminométhylène)-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
1136-94-3 [RN]
2-Pyrazinecarboxamide,3,5-diamino-N-(aminoiminomethyl)-6-bromo-
6-Bromoamiloride
N-Amidino-3,5-diamino-6-bromopyrazinecarboxamide
Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-bromo-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.5±0.1 g/cm3
Boiling Point: 612.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.4±34.3 °C
Index of Refraction: 1.921
Molar Refractivity: 52.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.03
ACD/KOC (pH 5.5): 110.52
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.03
ACD/KOC (pH 7.4): 110.62
Polar Surface Area: 159 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 117.7±7.0 dyne/cm
Molar Volume: 111.8±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) =  -1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-009  (Modified Grain method)
    Subcooled liquid VP: 4.05E-007 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):  1.844e+005
       log Kow used: -1.20 (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
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.447E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.20  (KowWin est)
  Log Kaw used:  -22.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0392
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1876  (months      )
   Biowin4 (Primary Survey Model) :   3.0820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2519
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2804
 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):  5.4E-005 Pa (4.05E-007 mm Hg)
  Log Koa (Koawin est  ): 21.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  9.38E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.1589 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.8
      Log Koc:  2.309 

 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: -1.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.399E+021  hours   (9.997E+019 days)
    Half-Life from Model Lake : 2.617E+022  hours   (1.091E+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       1.78e-017       1.14         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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