ChemSpider 2D Image | 3,4-DIMETHYL-6H-ISOXAZOLO[3,4-D]PYRIDAZIN-7-ONE | C7H7N3O2

3,4-DIMETHYL-6H-ISOXAZOLO[3,4-D]PYRIDAZIN-7-ONE

  • Molecular FormulaC7H7N3O2
  • Average mass165.149 Da
  • Monoisotopic mass165.053833 Da
  • ChemSpider ID25628

More details:

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

15911-16-7 [RN]
3,4-Dimethyl[1,2]oxazolo[3,4-d]pyridazin-7(6H)-on [German] [ACD/IUPAC Name]
3,4-Dimethyl[1,2]oxazolo[3,4-d]pyridazin-7(6H)-one [ACD/IUPAC Name]
3,4-Diméthyl[1,2]oxazolo[3,4-d]pyridazin-7(6H)-one [French] [ACD/IUPAC Name]
3,4-dimethyl-6,7-dihydroisoxazolo[3,4-d]pyridazin-7-one
3,4-DIMETHYL-6H-ISOXAZOLO[3,4-D]PYRIDAZIN-7-ONE
Isoxazolo[3,4-d]pyridazin-7(6H)-one, 3,4-dimethyl- [ACD/Index Name]
3,4-dimethyl-6H,7H-[1,2]oxazolo[3,4-d]pyridazin-7-one
3,4-dimethyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one
3,4-Dimethylisoxazolo(3,4-d)pyridazin-7(6H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0976180 [DBID]
Maybridge1_008937 [DBID]
ZINC00122480 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.709
    Molar Refractivity: 40.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.96
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 18.88
    ACD/LogD (pH 7.4): -0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.88
    Polar Surface Area: 67 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 55.0±7.0 dyne/cm
    Molar Volume: 104.3±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-006  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  1.012e+004
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.233E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -8.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7236
   Biowin2 (Non-Linear Model)     :   0.7757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7594  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2627
   Biowin6 (MITI Non-Linear Model):   0.1284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3847
 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):  0.00312 Pa (2.34E-005 mm Hg)
  Log Koa (Koawin est  ): 9.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000962 
       Octanol/air (Koa) model:  0.00156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0336 
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  0.111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9033 E-12 cm3/molecule-sec
      Half-Life =     0.718 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  284.1
      Log Koc:  2.453 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.246E+007  hours   (9.358E+005 days)
    Half-Life from Model Lake :  2.45E+008  hours   (1.021E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000786        17.2         1000       
   Water     35.1            360          1000       
   Soil      64.9            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 606 hr

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