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ChemSpider 2D Image | 3-(3-Amino-1,2,4-oxadiazol-5-yl)-5-chloro-2,6-pyrazinediamine | C6H6ClN7O

3-(3-Amino-1,2,4-oxadiazol-5-yl)-5-chloro-2,6-pyrazinediamine

  • Molecular FormulaC6H6ClN7O
  • Average mass227.611 Da
  • Monoisotopic mass227.032242 Da
  • ChemSpider ID168787

More details:






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

2,6-Pyrazinediamine, 3-(3-amino-1,2,4-oxadiazol-5-yl)-5-chloro- [ACD/Index Name]
3-(3-Amino-1,2,4-oxadiazol-5-yl)-5-chlor-2,6-pyrazindiamin [German] [ACD/IUPAC Name]
3-(3-Amino-1,2,4-oxadiazol-5-yl)-5-chloro-2,6-pyrazinediamine [ACD/IUPAC Name]
3-(3-Amino-1,2,4-oxadiazol-5-yl)-5-chloro-2,6-pyrazinediamine [French] [ACD/IUPAC Name]
3-(3-amino-1,2,4-oxadiazol-5-yl)-5-chloropyrazine-2,6-diamine
3-(3-Amino-[1,2,4]oxadiazol-5-yl)-5-chloro-pyrazine-2,6-diamine
3-Amino-5-(3,5-diamino-6-chloropyrazin-2-yl)-1,2,4-oxadiazole
73631-29-5 [RN]
965-80-0 [RN]
MFCD28127595

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

Cgs 4270 [DBID]
Cgs-4270 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 583.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 306.9±32.9 °C
Index of Refraction: 1.759
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.19
ACD/KOC (pH 5.5): 113.17
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.19
ACD/KOC (pH 7.4): 113.17
Polar Surface Area: 143 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 116.6±3.0 dyne/cm
Molar Volume: 129.2±3.0 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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-006 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):  3372
       log Kow used: -0.40 (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:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.753E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -16.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2445
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0847  (months      )
   Biowin4 (Primary Survey Model) :   3.0289  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4319
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3996
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 15.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  1.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.2204 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.71
      Log Koc:  1.679 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.395E+014  hours   (1.831E+013 days)
    Half-Life from Model Lake : 4.794E+015  hours   (1.998E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.27e-011       1.71         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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