ChemSpider 2D Image | 6-Methyl-5-(pentylamino)-1,2,4-triazin-3(2H)-one | C9H16N4O

6-Methyl-5-(pentylamino)-1,2,4-triazin-3(2H)-one

  • Molecular FormulaC9H16N4O
  • Average mass196.249 Da
  • Monoisotopic mass196.132416 Da
  • ChemSpider ID1290314

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

1,2,4-Triazin-3(2H)-one, 6-methyl-5-(pentylamino)- [ACD/Index Name]
6-Methyl-5-(pentylamino)-1,2,4-triazin-3(2H)-on [German] [ACD/IUPAC Name]
6-Methyl-5-(pentylamino)-1,2,4-triazin-3(2H)-one [ACD/IUPAC Name]
6-Méthyl-5-(pentylamino)-1,2,4-triazin-3(2H)-one [French] [ACD/IUPAC Name]
515116-32-2 [RN]
6-methyl-5-(pentylamino)-2H-1,2,4-triazin-3-one
AC1LUYK0
AKOS002247149
MCULE-9871512467
MolPort-000-695-308
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01810497 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.578
    Molar Refractivity: 54.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.02
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 3.48
    ACD/KOC (pH 5.5): 85.03
    ACD/LogD (pH 7.4): 1.02
    ACD/BCF (pH 7.4): 3.48
    ACD/KOC (pH 7.4): 85.04
    Polar Surface Area: 66 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 42.4±7.0 dyne/cm
    Molar Volume: 163.3±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-007  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  1570
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.441E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -7.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7625
   Biowin2 (Non-Linear Model)     :   0.8875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0638  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8337  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3268
   Biowin6 (MITI Non-Linear Model):   0.2005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4632
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 9.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  0.0012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.0876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9935 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9056
      Log Koc:  3.957 

 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 = 0.620 (BCF = 4.171)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.191E+006  hours   (1.33E+005 days)
    Half-Life from Model Lake : 3.482E+007  hours   (1.451E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00551         3.25         1000       
   Water     26.5            360          1000       
   Soil      73.4            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 669 hr

    Click to predict properties on the Chemicalize site


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