ChemSpider 2D Image | 3-Methoxy-1H-pyrazolo[4,3-e][1,2,4]triazine | C5H5N5O

3-Methoxy-1H-pyrazolo[4,3-e][1,2,4]triazine

  • Molecular FormulaC5H5N5O
  • Average mass151.126 Da
  • Monoisotopic mass151.049408 Da
  • ChemSpider ID4523291

More details:

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Natural Product Updates

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

1H-Pyrazolo[4,3-e][1,2,4]triazine, 3-methoxy- [ACD/Index Name]
3-Methoxy-1H-pyrazolo[4,3-e][1,2,4]triazin [German] [ACD/IUPAC Name]
3-Methoxy-1H-pyrazolo[4,3-e][1,2,4]triazine [ACD/IUPAC Name]
3-Méthoxy-1H-pyrazolo[4,3-e][1,2,4]triazine [French] [ACD/IUPAC Name]
1H-Pyrazolo[4,3-E][1,2,4]-triazine, 3-methoxy-
1H-Pyrazolo[4,3-E]1,2,4-triazine, 3-methoxy-
2-Methoxy-1H-pirazolo[4,3-E][1,2,4]triazine
37526-53-7 [RN]
Fluviol A
Methyl 1H-pyrazolo[4,3-E][1,2,4]triazin-3-yl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00463315 [DBID]
ChemDiv2_000626 [DBID]
MLS000076555 [DBID]
SMR000008962 [DBID]
ZINC02252397 [DBID]
ZINC03985290 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 347.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 126.9±12.6 °C
Index of Refraction: 1.686
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.07
ACD/LogD (pH 5.5): -2.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 77 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 89.7±3.0 dyne/cm
Molar Volume: 98.8±3.0 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) =  -1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-006  (Modified Grain method)
    Subcooled liquid VP: 6.97E-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):  4.818e+004
       log Kow used: -1.31 (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:
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.816E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.31  (KowWin est)
  Log Kaw used:  -9.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8075
   Biowin2 (Non-Linear Model)     :   0.9573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8071  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4664
   Biowin6 (MITI Non-Linear Model):   0.4073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8391
 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):  0.00929 Pa (6.97E-005 mm Hg)
  Log Koa (Koawin est  ): 8.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000323 
       Octanol/air (Koa) model:  6.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.00498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.46
      Log Koc:  1.895 

 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: -1.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.531E+008  hours   (6.381E+006 days)
    Half-Life from Model Lake : 1.671E+009  hours   (6.961E+007 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       0.000112        1.28         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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