ChemSpider 2D Image | 3,5-Diamino-6-chloro-N-{(E)-[2-(2,4-dimethylbenzyl)hydrazino]methylene}-2-pyrazinecarboxamide | C15H18ClN7O

3,5-Diamino-6-chloro-N-{(E)-[2-(2,4-dimethylbenzyl)hydrazino]methylene}-2-pyrazinecarboxamide

  • Molecular FormulaC15H18ClN7O
  • Average mass347.803 Da
  • Monoisotopic mass347.126129 Da
  • ChemSpider ID141135

More details:

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

3,5-Diamino-6-chlor-N-{(E)-[2-(2,4-dimethylbenzyl)hydrazino]methylen}-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3,5-Diamino-6-chloro-N-{(E)-[2-(2,4-dimethylbenzyl)hydrazino]methylene}-2-pyrazinecarboxamide [ACD/IUPAC Name]
3,5-Diamino-6-chloro-N-{(E)-[2-(2,4-diméthylbenzyl)hydrazino]méthylène}-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
Methanimidic acid, N''-[(3,5-diamino-6-chloro-2-pyrazinyl)carbonyl]-, 2-[(2,4-dimethylphenyl)methyl]hydrazide [ACD/Index Name]
2',4'-Dimethylbenzamil
2093-13-2 [RN]
3,5-DIAMINO-6-CHLORO-N-({2-[(2,4-DIMETHYLPHENYL)METHYL]HYDRAZIN-1-YL}METHYLIDENE)PYRAZINE-2-CARBOXAMIDE
3,5-diamino-6-chloro-n-{(e)-[2-(2,4-dimethylbenzyl)hydrazinyl]methylidene}pyrazine-2-carboxamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 624.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.3±34.3 °C
Index of Refraction: 1.684
Molar Refractivity: 90.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 697.66
ACD/KOC (pH 5.5): 3776.42
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 697.68
ACD/KOC (pH 7.4): 3776.53
Polar Surface Area: 131 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 239.0±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  74.91
       log Kow used: 2.26 (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 :   4.16E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.598E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -19.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0414
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8044  (months      )
   Biowin4 (Primary Survey Model) :   2.8268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0036
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3248
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 22.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  2.62E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 353.0002 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.816 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    :  4.83E+004
      Log Koc:  4.684 

 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 = 1.041 (BCF = 10.99)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.625E+018  hours   (1.094E+017 days)
    Half-Life from Model Lake : 2.863E+019  hours   (1.193E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       1.9e-012        0.727        1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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