ChemSpider 2D Image | Azapropazone | C16H20N4O2

Azapropazone

  • Molecular FormulaC16H20N4O2
  • Average mass300.356 Da
  • Monoisotopic mass300.158630 Da
  • ChemSpider ID24310

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13539-59-8 [RN]
1H-Pyrazolo(1,2-a)(1,2,4)benzotriazine-1,3(2H)-dione, 5-(dimethylamino)-9-methyl-2-propyl-
1H-Pyrazolo[1,2-a][1,2,4]benzotriazine-1,3(2H)-dione, 5-(dimethylamino)-9-methyl-2-propyl- [ACD/Index Name]
2276
236-913-8 [EINECS]
5-(Dimethylamino)-9-methyl-2-propyl-1H-pyrazolo[1,2-a][1,2,4]benzotriazin-1,3(2H)-dion [German] [ACD/IUPAC Name]
5-(Dimethylamino)-9-methyl-2-propyl-1H-pyrazolo[1,2-a][1,2,4]benzotriazine-1,3(2H)-dione [ACD/IUPAC Name]
5-(Diméthylamino)-9-méthyl-2-propyl-1H-pyrazolo[1,2-a][1,2,4]benzotriazine-1,3(2H)-dione [French] [ACD/IUPAC Name]
Apazone [USAN]
APAZONE, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AHR 3018 [DBID]
AHR-3018 [DBID]
AIDS126265 [DBID]
AIDS-126265 [DBID]
BRN 0623763 [DBID]
D02966 [DBID]
MI 85 [DBID]
Mi-85 [DBID]
NCIOpen2_007171 [DBID]
NSC 102824 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of benzotriazines that is 1,2-dihydro-1,2,4-benzotriazine bearing a dimethylamino substitutent at position 3 and a methyl substituent at position 7 and in which the nitrogens at positions 1 and 2 are both acylated by a carboxy group of propylmalonic acid. ChEBI CHEBI:38010
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 438.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.7±26.8 °C
Index of Refraction: 1.646
Molar Refractivity: 84.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.19
ACD/KOC (pH 5.5): 170.32
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.19
ACD/KOC (pH 7.4): 170.17
Polar Surface Area: 56 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 232.8±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-010  (Modified Grain method)
    MP  (exp database):  247 deg C
    Subcooled liquid VP: 6.63E-008 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):  636.9
       log Kow used: -0.03 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  147 mg/L (35 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1089e+005 mg/L
    Wat Sol (Exper. database match) =  147.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -11.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6592
   Biowin2 (Non-Linear Model)     :   0.3364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0028
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0307
 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):  8.84E-006 Pa (6.63E-008 mm Hg)
  Log Koa (Koawin est  ): 11.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.339 
       Octanol/air (Koa) model:  0.0646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.838 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8793 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1925
      Log Koc:  3.285 

 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: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.17E+010  hours   (4.876E+008 days)
    Half-Life from Model Lake : 1.277E+011  hours   (5.32E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.01e-005       2.2          1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr




                    

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