ChemSpider 2D Image | 3-[(2-Furylmethyl)amino]-1,2,4-triazin-5(2H)-one | C8H8N4O2

3-[(2-Furylmethyl)amino]-1,2,4-triazin-5(2H)-one

  • Molecular FormulaC8H8N4O2
  • Average mass192.175 Da
  • Monoisotopic mass192.064728 Da
  • ChemSpider ID1612363

More details:

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

1,2,4-Triazin-5(2H)-one, 3-[(2-furanylmethyl)amino]- [ACD/Index Name]
1,2,4-triazin-5(4H)-one, 3-[(2-furanylmethyl)amino]-
3-[(2-Furylmethyl)amino]-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-[(2-Furylmethyl)amino]-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-[(2-Furylméthyl)amino]-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
3-[(2-Furylmethyl)amino]-1,2,4-triazin-5(4H)-one
23077-66-9 [RN]
3-(furan-2-ylmethylamino)-2H-1,2,4-triazin-5-one
3-[(furan-2-ylmethyl)amino]-1,2,4-triazin-5(4H)-one
3-[(Furan-2-ylmethyl)-amino]-4H-[1,2,4]triazin-5-one

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

ZINC02718786 [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: 318.7±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 146.6±28.4 °C
    Index of Refraction: 1.694
    Molar Refractivity: 48.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.05
    ACD/LogD (pH 5.5): -0.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.36
    ACD/LogD (pH 7.4): -0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.20
    Polar Surface Area: 79 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 62.9±7.0 dyne/cm
    Molar Volume: 127.0±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) =  -0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-009  (Modified Grain method)
    Subcooled liquid VP: 1.82E-007 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):  3.2e+005
       log Kow used: -0.97 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.205E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.97  (KowWin est)
  Log Kaw used:  -11.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6561
   Biowin2 (Non-Linear Model)     :   0.5695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7745  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1218
   Biowin6 (MITI Non-Linear Model):   0.0514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5819
 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):  2.43E-005 Pa (1.82E-007 mm Hg)
  Log Koa (Koawin est  ): 10.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.0027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.817 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  0.178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.7776 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7755
      Log Koc:  3.890 

 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: -0.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.41E+009  hours   (1.421E+008 days)
    Half-Life from Model Lake :  3.72E+010  hours   (1.55E+009 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       4.13e-005       1.08         1000       
   Water     38.9            360          1000       
   Soil      61              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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