ChemSpider 2D Image | 3,5-Diamino-6-chloro-N-{(E)-[2-(2-chlorobenzyl)hydrazino]methylene}-2-pyrazinecarboxamide | C13H13Cl2N7O

3,5-Diamino-6-chloro-N-{(E)-[2-(2-chlorobenzyl)hydrazino]methylene}-2-pyrazinecarboxamide

  • Molecular FormulaC13H13Cl2N7O
  • Average mass354.195 Da
  • Monoisotopic mass353.055878 Da
  • ChemSpider ID144463

More details:

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

3,5-Diamino-6-chlor-N-{(E)-[2-(2-chlorbenzyl)hydrazino]methylen}-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3,5-Diamino-6-chloro-N-{(E)-[2-(2-chlorobenzyl)hydrazino]methylene}-2-pyrazinecarboxamide [ACD/IUPAC Name]
3,5-Diamino-6-chloro-N-{(E)-[2-(2-chlorobenzyl)hydrazino]méthylène}-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
Methanimidic acid, N''-[(3,5-diamino-6-chloro-2-pyrazinyl)carbonyl]-, 2-[(2-chlorophenyl)methyl]hydrazide [ACD/Index Name]
1163-44-6 [RN]
2-Chlorobenzylamiloride
3,5-diamino-6-chloro-n-{(e)-[2-(2-chlorobenzyl)hydrazinyl]methylidene}pyrazine-2-carboxamide
o-Chlorobenzamil
ortho-Chlorobenzylamiloride

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

Density: 1.6±0.1 g/cm3
Boiling Point: 633.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.7±34.3 °C
Index of Refraction: 1.725
Molar Refractivity: 86.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 457.87
ACD/KOC (pH 5.5): 2793.58
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 457.88
ACD/KOC (pH 7.4): 2793.65
Polar Surface Area: 131 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 66.9±7.0 dyne/cm
Molar Volume: 217.9±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-011  (Modified Grain method)
    Subcooled liquid VP: 2.5E-009 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):  166.1
       log Kow used: 1.81 (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:
       Hydrazines
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.209E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -19.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2534
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7333  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0911
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0790
 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):  3.33E-007 Pa (2.5E-009 mm Hg)
  Log Koa (Koawin est  ): 21.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9 
       Octanol/air (Koa) model:  1.53E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.9806 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.585 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.982E+004
      Log Koc:  4.474 

 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 = 0.694 (BCF = 4.946)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.355E+018  hours   (1.815E+017 days)
    Half-Life from Model Lake : 4.751E+019  hours   (1.98E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       7.32e-013       0.753        1000       
   Water     28.7            4.32e+003    1000       
   Soil      71.2            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 2.56e+003 hr

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