ChemSpider 2D Image | N-(2,4-Dimethylphenyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine | C12H12N6O

N-(2,4-Dimethylphenyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

  • Molecular FormulaC12H12N6O
  • Average mass256.263 Da
  • Monoisotopic mass256.107269 Da
  • ChemSpider ID825050

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-(2,4-dimethylphenyl)- [ACD/Index Name]
N-(2,4-Dimethylphenyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5,6-diamin [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine [French] [ACD/IUPAC Name]
357161-73-0 [RN]
5-N-(2,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
6-N-(2,4-DIMETHYLPHENYL)-[1,2,5]OXADIAZOLO[3,4-B]PYRAZINE-5,6-DIAMINE

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

BIM-0019807.P001 [DBID]
CBMicro_019794 [DBID]
ZINC00549896 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 399.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 195.3±30.7 °C
    Index of Refraction: 1.732
    Molar Refractivity: 72.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.53
    ACD/KOC (pH 5.5): 475.06
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.53
    ACD/KOC (pH 7.4): 475.06
    Polar Surface Area: 103 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 78.5±3.0 dyne/cm
    Molar Volume: 180.1±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  149.5
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5246e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.120E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -13.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2674
   Biowin2 (Non-Linear Model)     :   0.0359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2133  (months      )
   Biowin4 (Primary Survey Model) :   3.1242  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2581
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7494
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 15.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  2.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.2720 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.240 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  591
      Log Koc:  2.772 

 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 = 1.252 (BCF = 17.85)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.117E+012  hours   (4.655E+010 days)
    Half-Life from Model Lake : 1.219E+013  hours   (5.078E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       8.28e-009       0.641        1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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