ChemSpider 2D Image | N-Phenyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine | C10H8N6O

N-Phenyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

  • Molecular FormulaC10H8N6O
  • Average mass228.210 Da
  • Monoisotopic mass228.075958 Da
  • ChemSpider ID2121117

More details:

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

[1,2,5]Oxadiazolo[3,4-b]pyrazine-5,6-diamine, N5-phenyl- [ACD/Index Name]
N-Phenyl[1,2,5]oxadiazolo[3,4-b]pyrazin-5,6-diamin [German] [ACD/IUPAC Name]
N-Phenyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine [ACD/IUPAC Name]
N-Phényl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine [French] [ACD/IUPAC Name]
293760-70-0 [RN]
5-N-phenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
C10H8N6O

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

BIM-0014134.P001 [DBID]
CBMicro_014213 [DBID]
ZINC03160404 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 382.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 185.3±30.7 °C
    Index of Refraction: 1.788
    Molar Refractivity: 62.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.20
    ACD/KOC (pH 5.5): 232.54
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.20
    ACD/KOC (pH 7.4): 232.54
    Polar Surface Area: 103 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 95.1±3.0 dyne/cm
    Molar Volume: 147.6±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-007  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  1121
       log Kow used: 1.69 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.741E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -13.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2995
   Biowin2 (Non-Linear Model)     :   0.0956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4470  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2411
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0215
 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):  0.000732 Pa (5.49E-006 mm Hg)
  Log Koa (Koawin est  ): 15.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0041 
       Octanol/air (Koa) model:  427 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.5548 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.222 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.7
      Log Koc:  2.344 

 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 = 0.601 (BCF = 3.993)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.284E+012  hours   (5.349E+010 days)
    Half-Life from Model Lake :   1.4E+013  hours   (5.835E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       8.81e-009       0.741        1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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