ChemSpider 2D Image | N,N'-Di(2-propyn-1-yl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine | C10H8N6O

N,N'-Di(2-propyn-1-yl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

  • Molecular FormulaC10H8N6O
  • Average mass228.210 Da
  • Monoisotopic mass228.075958 Da
  • ChemSpider ID465366

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,N6-di-2-propyn-1-yl- [ACD/Index Name]
N,N'-Di(2-propin-1-yl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5,6-diamin [German] [ACD/IUPAC Name]
N,N'-Di(2-propyn-1-yl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine [ACD/IUPAC Name]
N,N'-Di(2-propyn-1-yl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine [French] [ACD/IUPAC Name]
Furazano[3,4-b]pyrazine-5,6-diamine, N,N'-di(propynyl)-
N,N'-di(prop-2-yn-1-yl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
N,N'-Di-prop-2-ynyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

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

ZINC03158774 [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: 422.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 209.2±31.5 °C
Index of Refraction: 1.756
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.24
ACD/KOC (pH 5.5): 80.68
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.24
ACD/KOC (pH 7.4): 80.68
Polar Surface Area: 89 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 97.4±3.0 dyne/cm
Molar Volume: 151.7±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 2.51E-005 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):  2714
       log Kow used: 1.24 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -13.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1714
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1833
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3324
 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):  0.00335 Pa (2.51E-005 mm Hg)
  Log Koa (Koawin est  ): 15.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000896 
       Octanol/air (Koa) model:  364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0314 
       Mackay model           :  0.0669 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3724 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  764.2
      Log Koc:  2.883 

 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 = 0.255 (BCF = 1.8)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.082E+012  hours   (1.284E+011 days)
    Half-Life from Model Lake : 3.362E+013  hours   (1.401E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.68e-009       1.11         1000       
   Water     37.4            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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