ChemSpider 2D Image | 3-Amino-6-chloro-N-(diaminomethylene)-5-[ethyl(propyl)amino]-2-pyrazinecarboxamide | C11H18ClN7O

3-Amino-6-chloro-N-(diaminomethylene)-5-[ethyl(propyl)amino]-2-pyrazinecarboxamide

  • Molecular FormulaC11H18ClN7O
  • Average mass299.760 Da
  • Monoisotopic mass299.126129 Da
  • ChemSpider ID141094

More details:

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

2-Pyrazinecarboxamide, 3-amino-6-chloro-N-(diaminomethylene)-5-(ethylpropylamino)- [ACD/Index Name]
3-Amino-6-chlor-N-(diaminomethylen)-5-[ethyl(propyl)amino]-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3-Amino-6-chloro-N-(diaminomethylene)-5-[ethyl(propyl)amino]-2-pyrazinecarboxamide [ACD/IUPAC Name]
3-Amino-6-chloro-N-(diaminométhylène)-5-[éthyl(propyl)amino]-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
1154-41-2 [RN]
3-amino-6-chloro-n-(diaminomethylidene)-5-[ethyl(propyl)amino]pyrazine-2-carboxamide
5-(Ethylpropyl)amiloride
5-Ethylpropylamiloride
Pyrazinecarboxamide, 3-amino-N-(aminoiminomethyl)-6-chloro-5-(ethylpropylamino)-, (15α)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 551.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 287.1±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 74.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.26
ACD/KOC (pH 5.5): 941.73
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.32
ACD/KOC (pH 7.4): 942.31
Polar Surface Area: 137 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 201.4±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-009  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  1362
       log Kow used: 1.12 (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]:  7.645E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -18.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.809
      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)    :  -0.2669
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0000
 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):  2.32E-005 Pa (1.74E-007 mm Hg)
  Log Koa (Koawin est  ): 19.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  1.58E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.8536 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.298 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2415
      Log Koc:  3.383 

 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 = 0.162 (BCF = 1.453)
       log Kow used: 1.12 (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:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.96e-013       0.977        1000       
   Water     41.6            1.44e+003    1000       
   Soil      58.3            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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