ChemSpider 2D Image | 2-(4-Methoxyphenyl)pyrazolo[1,5-d][1,2,4]triazin-4(5H)-one | C12H10N4O2

2-(4-Methoxyphenyl)pyrazolo[1,5-d][1,2,4]triazin-4(5H)-one

  • Molecular FormulaC12H10N4O2
  • Average mass242.233 Da
  • Monoisotopic mass242.080383 Da
  • ChemSpider ID5051117

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

2-(4-Methoxyphenyl)pyrazolo[1,5-d][1,2,4]triazin-4(5H)-on [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)pyrazolo[1,5-d][1,2,4]triazin-4(5H)-one [ACD/IUPAC Name]
2-(4-Méthoxyphényl)pyrazolo[1,5-d][1,2,4]triazin-4(5H)-one [French] [ACD/IUPAC Name]
Pyrazolo[1,5-d][1,2,4]triazin-4(5H)-one, 2-(4-methoxyphenyl)- [ACD/Index Name]
[135104-21-1]
135104-21-1 [RN]
2-(4-methoxyphenyl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
2-(4-Methoxyphenyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
2-(4-methoxyphenyl)-5H-pyrazolo[1,5-d]1,2,4-triazin-4-one
2-(4-Methoxy-phenyl)-pyrazolo[1,5-d][1,2,4]triazin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_003100 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.706
Molar Refractivity: 65.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.37
ACD/KOC (pH 5.5): 64.44
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.36
ACD/KOC (pH 7.4): 64.42
Polar Surface Area: 69 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 168.1±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-010  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  4213
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3440.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.722E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -11.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7641
   Biowin2 (Non-Linear Model)     :   0.8602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2407
   Biowin6 (MITI Non-Linear Model):   0.0657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4968
 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):  5.85E-006 Pa (4.39E-008 mm Hg)
  Log Koa (Koawin est  ): 12.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.513 
       Octanol/air (Koa) model:  0.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9931 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  302.9
      Log Koc:  2.481 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.956E+009  hours   (2.898E+008 days)
    Half-Life from Model Lake : 7.588E+010  hours   (3.162E+009 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       4.93e-005       5.13         1000       
   Water     41.4            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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