ChemSpider 2D Image | 1,9-Dimethyl-3H-pyrazolo[1,2-a][1,2,3,4]benzotetrazin-3-one | C11H10N4O

1,9-Dimethyl-3H-pyrazolo[1,2-a][1,2,3,4]benzotetrazin-3-one

  • Molecular FormulaC11H10N4O
  • Average mass214.223 Da
  • Monoisotopic mass214.085464 Da
  • ChemSpider ID9323689

More details:

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

1,9-Dimethyl-3H-pyrazolo[1,2-a][1,2,3,4]benzotetrazin-3-on [German] [ACD/IUPAC Name]
1,9-Dimethyl-3H-pyrazolo[1,2-a][1,2,3,4]benzotetrazin-3-one [ACD/IUPAC Name]
1,9-Diméthyl-3H-pyrazolo[1,2-a][1,2,3,4]benzotétrazin-3-one [French] [ACD/IUPAC Name]
1,9-Dimethyl-3H-pyrazolo[1,2-a]benzo; [1,2,3,4]tetrazin-3-one
3H-Pyrazolo[1,2-a][1,2,3,4]benzotetrazin-3-one, 1,9-dimethyl- [ACD/Index Name]
[1,2,3,4]tetrazin-3-one
1,8-Dimethyl-3a,4,5,9b-tetraaza-cyclopenta[a]naphthalen-3-one
1,9-Dimethyl-3H-pyrazolo[1,2-a]benzo
1,9-Dimethyl-3H-pyrazolo[1,2-a]benzo[1,2,3,4]tetrazin-3-one
MFCD09030556 [MDL number]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 366.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 175.5±25.9 °C
Index of Refraction: 1.729
Molar Refractivity: 60.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.63
ACD/KOC (pH 5.5): 364.71
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.63
ACD/KOC (pH 7.4): 364.71
Polar Surface Area: 48 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 150.7±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.23  (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):  278.1
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -8.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7002
   Biowin2 (Non-Linear Model)     :   0.6327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1475
   Biowin6 (MITI Non-Linear Model):   0.0501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0249
 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  ): 11.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000962 
       Octanol/air (Koa) model:  0.0378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0336 
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  0.752 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3662 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.435 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): 0.0525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.95
      Log Koc:  1.959 

 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 = 1.214 (BCF = 16.38)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.749E+007  hours   (7.287E+005 days)
    Half-Life from Model Lake : 1.908E+008  hours   (7.949E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.000423        5.35         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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