ChemSpider 2D Image | 3-Amino-5-[butyl(propyl)amino]-6-chloro-N-{(E)-[2-(2,4-dichlorobenzyl)hydrazino]methylene}-2-pyrazinecarboxamide | C20H26Cl3N7O

3-Amino-5-[butyl(propyl)amino]-6-chloro-N-{(E)-[2-(2,4-dichlorobenzyl)hydrazino]methylene}-2-pyrazinecarboxamide

  • Molecular FormulaC20H26Cl3N7O
  • Average mass486.826 Da
  • Monoisotopic mass485.126434 Da
  • ChemSpider ID170435

More details:

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

3-Amino-5-[butyl(propyl)amino]-6-chlor-N-{(E)-[2-(2,4-dichlorbenzyl)hydrazino]methylen}-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3-Amino-5-[butyl(propyl)amino]-6-chloro-N-{(E)-[2-(2,4-dichlorobenzyl)hydrazino]methylene}-2-pyrazinecarboxamide [ACD/IUPAC Name]
3-Amino-5-[butyl(propyl)amino]-6-chloro-N-{(E)-[2-(2,4-dichlorobenzyl)hydrazino]méthylène}-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
Methanimidic acid, N''-[[3-amino-5-(butylpropylamino)-6-chloro-2-pyrazinyl]carbonyl]-, 2-[(2,4-dichlorophenyl)methyl]hydrazide [ACD/Index Name]
119648-51-0 [RN]
2-Pyrazinecarboxamide,3-amino-5-(butylpropylamino)-6-chloro-N-[[[(2,4-dichlorophenyl)methyl]amino]iminomethyl]-
3-AMINO-5-[BUTYL(PROPYL)AMINO]-6-CHLORO-N-({2-[(2,4-DICHLOROPHENYL)METHYL]HYDRAZIN-1-YL}METHYLIDENE)PYRAZINE-2-CARBOXAMIDE
5-(N-Propyl-N-butyl)-2',4'-dichlorobenzamil amiloride
PBDCB

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

Density: 1.4±0.1 g/cm3
Boiling Point: 651.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 347.6±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 125.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 9.89
ACD/LogD (pH 5.5): 7.42
ACD/BCF (pH 5.5): 256571.16
ACD/KOC (pH 5.5): 259109.67
ACD/LogD (pH 7.4): 7.42
ACD/BCF (pH 7.4): 256574.81
ACD/KOC (pH 7.4): 259113.38
Polar Surface Area: 109 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 351.9±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-013  (Modified Grain method)
    Subcooled liquid VP: 4.17E-011 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):  0.006467
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5010.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.000E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -17.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3621
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4121  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5220  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.1670
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5298
 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):  5.56E-009 Pa (4.17E-011 mm Hg)
  Log Koa (Koawin est  ): 23.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  540 
       Octanol/air (Koa) model:  1.77E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 378.1415 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.366 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.947E+006
      Log Koc:  6.289 

 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 = 3.924 (BCF = 8396)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.712E+016  hours   (1.547E+015 days)
    Half-Life from Model Lake :  4.05E+017  hours   (1.687E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       1.41e-009       0.679        1000       
   Water     1.19            4.32e+003    1000       
   Soil      60.5            8.64e+003    1000       
   Sediment  38.3            3.89e+004    0          
     Persistence Time: 1.3e+004 hr

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