ChemSpider 2D Image | 3,5-Diamino-N-(N-benzylcarbamimidoyl)-6-chloro-2-pyrazinecarboxamide | C13H14ClN7O

3,5-Diamino-N-(N-benzylcarbamimidoyl)-6-chloro-2-pyrazinecarboxamide

  • Molecular FormulaC13H14ClN7O
  • Average mass319.750 Da
  • Monoisotopic mass319.094849 Da
  • ChemSpider ID97202

More details:






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

2-Pyrazinecarboxamide, 3,5-diamino-6-chloro-N-[imino[(phenylmethyl)amino]methyl]- [ACD/Index Name]
2-pyrazinecarboxamide, 3,5-diamino-N-[(Z)-amino[(phenylmethyl)imino]methyl]-6-chloro-
3,5-Diamino-N-(N-benzylcarbamimidoyl)-6-chlor-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3,5-Diamino-N-(N-benzylcarbamimidoyl)-6-chloro-2-pyrazinecarboxamide [ACD/IUPAC Name]
3,5-Diamino-N-(N-benzylcarbamimidoyl)-6-chloro-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
3,5-Diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide
3,5-diamino-N-[(E)-amino(benzylamino)methylidene]-6-chloropyrazine-2-carboxamide
2898-76-2 [RN]
3,5-Diamino-6-chloro-N-(imino((phenylmethyl)amino)methyl)pyrazinecarboxamide
benzamil
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS057137 [DBID]
AIDS-057137 [DBID]
Bio1_000361 [DBID]
Bio1_000850 [DBID]
Bio1_001339 [DBID]
Bio2_000300 [DBID]
Bio2_000780 [DBID]
C13751 [DBID]
DivK1c_001001 [DBID]
KBio1_001001 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.738
Molar Refractivity: 80.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.25
ACD/KOC (pH 5.5): 219.25
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.40
ACD/KOC (pH 7.4): 221.62
Polar Surface Area: 143 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 70.6±7.0 dyne/cm
Molar Volume: 200.7±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-012  (Modified Grain method)
    Subcooled liquid VP: 7.67E-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):  93.5
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5022e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.588E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -21.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2836
   Biowin2 (Non-Linear Model)     :   0.0536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9839  (months      )
   Biowin4 (Primary Survey Model) :   3.2146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4363
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9560
 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):  1.02E-007 Pa (7.67E-010 mm Hg)
  Log Koa (Koawin est  ): 23.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.3 
       Octanol/air (Koa) model:  1.56E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.8603 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  999.3
      Log Koc:  3.000 

 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 = 1.105 (BCF = 12.74)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+020  hours   (5.187E+018 days)
    Half-Life from Model Lake : 1.358E+021  hours   (5.659E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       9.61e-014       1.17         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr




                    

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