ChemSpider 2D Image | Amiloride | C6H8ClN7O

Amiloride

  • Molecular FormulaC6H8ClN7O
  • Average mass229.627 Da
  • Monoisotopic mass229.047882 Da
  • ChemSpider ID15403

More details:



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

1-(3,5-Diamino-6-chloropyrazinecarboxyl)guanidine
1-(3,5-Diamino-6-chloropyrazinoyl)guanidine
220-024-7 [EINECS]
2352
2609-46-3 [RN]
2-Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro- [ACD/Index Name]
3,5-Diamino-6-chloro-N-(diaminomethylene)pyrazine-2-carboxamide
3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
3,5-Diamino-N-carbamimidoyl-6-chlor-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3,5-Diamino-N-carbamimidoyl-6-chloro-2-pyrazinecarboxamide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MK 870 [DBID]
AIDS057138 [DBID]
AIDS-057138 [DBID]
Bio1_000359 [DBID]
Bio1_000848 [DBID]
Bio1_001337 [DBID]
Bio2_000292 [DBID]
Bio2_000772 [DBID]
C06821 [DBID]
CCRIS 6545 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C03DB01 Wikidata Q419995
    • Chemical Class:

      A member of the class of pyrazines resulting from the formal monoacylation of guanidine with the carboxy group of 3,5-diamino-6-chloropyrazine-2-carboxylic acid. ChEBI CHEBI:2639
    • Bio Activity:

      Amiloride is a potent epithelial sodium channel blocker. MedChem Express
      Amiloride is a potent epithelial sodium channel blocker.; Target: Sodium Channel; Amiloride is a pyrazine compound inhibiting sodium reabsorption through sodium channels in renal epithelial cells. MedChem Express HY-B0285
      Membrane Tranporter/Ion Channel MedChem Express HY-B0285
      Membrane Tranporter/Ion Channel; MedChem Express HY-B0285
      Sodium Channel MedChem Express HY-B0285
  • Gas Chromatography

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.885
Molar Refractivity: 49.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.08
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.11
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.80
Polar Surface Area: 157 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 112.6±7.0 dyne/cm
Molar Volume: 108.6±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) =  -1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 8.04E-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):  5.273e+005
       log Kow used: -1.45 (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 :   4.75E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.798E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.45  (KowWin est)
  Log Kaw used:  -20.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0117
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2152  (months      )
   Biowin4 (Primary Survey Model) :   3.1343  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2802
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1218
 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):  0.000107 Pa (8.04E-007 mm Hg)
  Log Koa (Koawin est  ): 19.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.028 
       Octanol/air (Koa) model:  4.49E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.503 
       Mackay model           :  0.691 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.5813 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.597 (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: -1.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.868E+019  hours   (7.783E+017 days)
    Half-Life from Model Lake : 2.038E+020  hours   (8.49E+018 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       1.31e-015       1.12         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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