ChemSpider 2D Image | 1,2-Dihydropyrimido[5,4-e][1,2,4]triazine | C5H5N5

1,2-Dihydropyrimido[5,4-e][1,2,4]triazine

  • Molecular FormulaC5H5N5
  • Average mass135.127 Da
  • Monoisotopic mass135.054489 Da
  • ChemSpider ID453336

More details:

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

1,2-Dihydropyrimido[5,4-e][1,2,4]triazin [German] [ACD/IUPAC Name]
1,2-Dihydropyrimido[5,4-e][1,2,4]triazine [ACD/IUPAC Name]
1,2-Dihydropyrimido[5,4-e][1,2,4]triazine [French] [ACD/IUPAC Name]
Pyrimido[5,4-e]-1,2,4-triazine, 1,2-dihydro- [ACD/Index Name]
19801-79-7 [RN]
MFCD28384913
Pyrimido [5,4-E]-as-triazine, 1,2-dihydro-
Pyrimido[5,4-e]-as-triazine, 1,2-dihydro- (8CI)

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

Density: 1.7±0.1 g/cm3
Boiling Point: 333.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.3±25.7 °C
Index of Refraction: 1.860
Molar Refractivity: 35.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.91
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 35.03
Polar Surface Area: 62 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 78.9±7.0 dyne/cm
Molar Volume: 79.4±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) =  -1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-006  (Modified Grain method)
    Subcooled liquid VP: 5.93E-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):  1e+006
       log Kow used: -1.90 (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 :   7.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.725E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.90  (KowWin est)
  Log Kaw used:  -10.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6832
   Biowin2 (Non-Linear Model)     :   0.7484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9006  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0340
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6847
 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):  0.00791 Pa (5.93E-005 mm Hg)
  Log Koa (Koawin est  ): 8.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000379 
       Octanol/air (Koa) model:  0.000106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0135 
       Mackay model           :  0.0295 
       Octanol/air (Koa) model:  0.00844 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.2792 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25
      Log Koc:  1.398 

 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: -1.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.572E+008  hours   (3.988E+007 days)
    Half-Life from Model Lake : 1.044E+010  hours   (4.351E+008 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       1.7e-005        3.16         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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