ChemSpider 2D Image | 2,3-Dihydropyrrolo[1,2-d][1,2,4]triazine-1,4-dione | C6H5N3O2

2,3-Dihydropyrrolo[1,2-d][1,2,4]triazine-1,4-dione

  • Molecular FormulaC6H5N3O2
  • Average mass151.123 Da
  • Monoisotopic mass151.038177 Da
  • ChemSpider ID10514415

More details:






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

2,3-Dihydropyrrolo[1,2-d][1,2,4]triazin-1,4-dion [German] [ACD/IUPAC Name]
2,3-Dihydropyrrolo[1,2-d][1,2,4]triazine-1,4-dione [ACD/IUPAC Name]
2,3-Dihydropyrrolo[1,2-d][1,2,4]triazine-1,4-dione [French] [ACD/IUPAC Name]
50269-88-0 [RN]
Pyrrolo[1,2-d][1,2,4]triazine-1,4-dione, 2,3-dihydro- [ACD/Index Name]
1H,2H,3H,4H-pyrrolo[1,2-d][1,2,4]triazine-1,4-dione
2H,3H-pyrrolo[1,2-d][1,2,4]triazine-1,4-dione
4-hydroxy-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
MFCD16547600 [MDL number]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.793
Molar Refractivity: 36.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.95
ACD/LogD (pH 7.4): -1.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 63 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 82.3±7.0 dyne/cm
Molar Volume: 86.8±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) =  -0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-007  (Modified Grain method)
    Subcooled liquid VP: 3.55E-006 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):  1.347e+004
       log Kow used: -0.66 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.535E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.66  (KowWin est)
  Log Kaw used:  -9.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6756
   Biowin2 (Non-Linear Model)     :   0.7032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8652  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0858
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.000473 Pa (3.55E-006 mm Hg)
  Log Koa (Koawin est  ): 8.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  7.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  0.00587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2750 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.84
      Log Koc:  1.035 

 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: -0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.044E+007  hours   (1.685E+006 days)
    Half-Life from Model Lake : 4.411E+008  hours   (1.838E+007 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       0.000543        2.31         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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