ChemSpider 2D Image | 7-Methyl-1H-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5(3H)-one | C6H6N4O2

7-Methyl-1H-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5(3H)-one

  • Molecular FormulaC6H6N4O2
  • Average mass166.137 Da
  • Monoisotopic mass166.049072 Da
  • ChemSpider ID823582

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

4H-[1,2,5]Oxadiazolo[3,4-b][1,4]diazepin-5(8H)-one, 7-methyl-
68278-52-4 [RN]
7-Methyl-1H-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5(3H)-one
5-methyl-4H-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-7-ol
7-methyl-1,3-dihydro-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one
7-methyl-4{H}-[1,2,5]oxadiazolo[3,4-{b}][1,4]diazepin-5(8{H})-one
7-METHYL-4H,5H,8H-[1,2,5]OXADIAZOLO[3,4-B][1,4]DIAZEPIN-5-ONE
7-Methyl-4H,8H-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5-one
7-methyl-4H,8H-1,2,5-oxadiazolo[3,4-b]1,4-diazepin-5-one
7-methyl-4H-[1,2,5]oxadiazolo[3,4-b][1,4]diazepin-5(8H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00546344 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 249.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.7±3.0 kJ/mol
    Flash Point: 104.6±22.6 °C
    Index of Refraction: 1.780
    Molar Refractivity: 39.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.70
    ACD/LogD (pH 5.5): -0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.74
    ACD/LogD (pH 7.4): -0.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.74
    Polar Surface Area: 75 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 71.5±7.0 dyne/cm
    Molar Volume: 93.8±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) =  -2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-008  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  1e+006
       log Kow used: -2.38 (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 :   4.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.351E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.37  (KowWin est)
  Log Kaw used:  -11.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6685
   Biowin2 (Non-Linear Model)     :   0.6569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8320  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2245
   Biowin6 (MITI Non-Linear Model):   0.0977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6830
 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):  0.000308 Pa (2.31E-006 mm Hg)
  Log Koa (Koawin est  ): 9.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  0.000577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.26 
       Mackay model           :  0.438 
       Octanol/air (Koa) model:  0.0441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.3850 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2720
      Log Koc:  3.435 

 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: -2.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.7E+010  hours   (7.082E+008 days)
    Half-Life from Model Lake : 1.854E+011  hours   (7.726E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.53e-006       1.66         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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