ChemSpider 2D Image | EIPA | C11H18ClN7O

EIPA

  • Molecular FormulaC11H18ClN7O
  • Average mass299.760 Da
  • Monoisotopic mass299.126129 Da
  • ChemSpider ID1729

More details:

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

1154-25-2 [RN]
2-Pyrazinecarboxamide, 3-amino-6-chloro-N-(diaminomethylene)-5-[ethyl(1-methylethyl)amino]- [ACD/Index Name]
3-Amino-6-chlor-N-(diaminomethylen)-5-[ethyl(isopropyl)amino]-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3-Amino-6-chloro-N-(diaminomethylene)-5-[ethyl(isopropyl)amino]-2-pyrazinecarboxamide [ACD/IUPAC Name]
3-Amino-6-chloro-N-(diaminométhylène)-5-[éthyl(isopropyl)amino]-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
3-amino-6-chloro-n-(diaminomethylene)-5-[ethyl(isopropyl)amino]pyrazine-2-carboxamide
3-Amino-N-carbamimidoyl-6-chloro-5-(ethyl(isopropyl)amino)pyrazine-2-carboxamide
3-amino-N-carbamimidoyl-6-chloro-5-[ethyl(isopropyl)amino]pyrazine-2-carboxamide
3-AMINO-N-CARBAMIMIDOYL-6-CHLORO-5-[ETHYL(PROPAN-2-YL)AMINO]PYRAZINE-2-CARBOXAMIDE
5-(N-Ethyl-N-isopropyl)amiloride
More...

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

VW50CE070T [DBID]
A3085_SIGMA [DBID]
CCRIS 4693 [DBID]
EU-0100045 [DBID]
Lopac-A-3085 [DBID]
NCGC00015047-01 [DBID]
UNII:VW50CE070T [DBID]
UNII-VW50CE070T [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of pyrazines that is amiloride in which the amino substitutent of the pyrazine ring that is adjacent to the chloro substituent has been substituted by an ethyl group and by an is opropyl group. ChEBI CHEBI:136538
      Ion Pump EU-OpenScreen [A 3085]

    • Bio Activity:

      Inhibits TRPP3-mediated currents; also inhibits the Na+/H+ exchanger (NHE) Tocris Bioscience 3378
      Ion Channels Tocris Bioscience 3378
      Transient Receptor Potential Channels Tocris Bioscience 3378
      TRPP Tocris Bioscience 3378
      TRPP3 channel inhibitor (IC50 = 10.5 ?M). Inhibits the Na+/H+ exchanger (NHE). Derivative of amiloride (Cat. No. 0890). Tocris Bioscience 3378
      TRPP3 channel inhibitor (IC50 = 10.5 muM). Inhibits the Na+/H+ exchanger (NHE). Derivative of amiloride (Cat. No. 0890). Tocris Bioscience 3378

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

Density: 1.5±0.1 g/cm3
Boiling Point: 543.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.8±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 74.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.40
ACD/KOC (pH 5.5): 789.72
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.45
ACD/KOC (pH 7.4): 790.21
Polar Surface Area: 137 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 200.5±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-009  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  1574
       log Kow used: 1.05 (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 :   5.00E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -18.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0166
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9404  (months      )
   Biowin4 (Primary Survey Model) :   2.8535  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4160
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2974
 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):  3.47E-005 Pa (2.6E-007 mm Hg)
  Log Koa (Koawin est  ): 19.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  1.35E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.2300 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.604 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2066
      Log Koc:  3.315 

 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 = 0.106 (BCF = 1.275)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  5E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.027E+017  hours   (8.447E+015 days)
    Half-Life from Model Lake : 2.212E+018  hours   (9.215E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.84e-013       0.954        1000       
   Water     42.6            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

Click to predict properties on the Chemicalize site


Advertisement