ChemSpider 2D Image | 3,5-Diamino-N-[(Z)-amino(1-naphthyl)methylene]-6-chloro-2-pyrazinecarboxamide | C16H13ClN6O

3,5-Diamino-N-[(Z)-amino(1-naphthyl)methylene]-6-chloro-2-pyrazinecarboxamide

  • Molecular FormulaC16H13ClN6O
  • Average mass340.767 Da
  • Monoisotopic mass340.083923 Da
  • ChemSpider ID2299827

More details:






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

2-Pyrazinecarboxamide, 3,5-diamino-N-[(1Z)-amino-1-naphthalenylmethylene]-6-chloro- [ACD/Index Name]
3,5-Diamino-N-[(Z)-amino(1-naphthyl)methylen]-6-chlor-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3,5-Diamino-N-[(Z)-amino(1-naphthyl)methylene]-6-chloro-2-pyrazinecarboxamide [ACD/IUPAC Name]
3,5-Diamino-N-[(Z)-amino(1-naphtyl)méthylène]-6-chloro-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
133906-28-2 [RN]
3,5-Diamino-6-chloro-N-(imino-1-naphthalenylmethyl)pyrazinecarboxamide
ATBB
Pyrazinecarboxamide, 3,5-diamino-6-chloro-N-(imino-1-naphthalenylmethyl)-
α',2'-Benzobenzamil

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

Density: 1.6±0.1 g/cm3
Boiling Point: 686.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 368.8±34.3 °C
Index of Refraction: 1.763
Molar Refractivity: 89.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 529.69
ACD/KOC (pH 5.5): 3100.68
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 529.70
ACD/KOC (pH 7.4): 3100.74
Polar Surface Area: 133 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 69.6±7.0 dyne/cm
Molar Volume: 215.7±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-012  (Modified Grain method)
    Subcooled liquid VP: 5.75E-010 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):  23.19
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16326 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.814E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -18.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0646
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9696  (months      )
   Biowin4 (Primary Survey Model) :   2.9740  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5533
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7898
 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):  7.67E-008 Pa (5.75E-010 mm Hg)
  Log Koa (Koawin est  ): 21.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.1 
       Octanol/air (Koa) model:  1.34E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.1689 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.171E+004
      Log Koc:  4.856 

 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 = 1.538 (BCF = 34.52)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.969E+017  hours   (1.237E+016 days)
    Half-Life from Model Lake : 3.239E+018  hours   (1.35E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       4.72e-011       1.01         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr




                    

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