ChemSpider 2D Image | 3-(3,4-Dihydro-2(1H)-isoquinolinyl)-6-methyl-1,2,4-triazin-5(2H)-one | C13H14N4O

3-(3,4-Dihydro-2(1H)-isoquinolinyl)-6-methyl-1,2,4-triazin-5(2H)-one

  • Molecular FormulaC13H14N4O
  • Average mass242.277 Da
  • Monoisotopic mass242.116760 Da
  • ChemSpider ID641991

More details:

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

1,2,4-Triazin-5(2H)-one, 3-(3,4-dihydro-2(1H)-isoquinolinyl)-6-methyl- [ACD/Index Name]
1,2,4-triazin-5(4H)-one, 3-(3,4-dihydro-2(1H)-isoquinolinyl)-6-methyl-
3-(3,4-Dihydro-2(1H)-isochinolinyl)-6-methyl-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-(3,4-Dihydro-2(1H)-isoquinoléinyl)-6-méthyl-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
3-(3,4-Dihydro-2(1H)-isoquinolinyl)-6-methyl-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-(3,4-Dihydroisoquinolin-2(1H)-yl)-6-methyl-1,2,4-triazin-5(4H)-one
3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-2H-1,2,4-triazin-5-one
3-(3,4-dihydro-2(1H)-isoquinolinyl)-6-methyl-1,2,4-triazin-5(4H)-one
3-(3,4-dihydroisoquinolin-2(1H)-yl)-6-methyl-1,2,4-triazin-5-ol
691377-82-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000066164 [DBID]
SDCCGMLS-0065346.P001 [DBID]
SMR000079749 [DBID]
ZINC00150628 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 384.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±3.0 kJ/mol
    Flash Point: 186.3±30.7 °C
    Index of Refraction: 1.699
    Molar Refractivity: 68.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.49
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.53
    ACD/KOC (pH 5.5): 47.07
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.51
    ACD/KOC (pH 7.4): 46.67
    Polar Surface Area: 57 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 177.7±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-009 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):  2.146e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -10.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6869
   Biowin2 (Non-Linear Model)     :   0.5363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5889  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0670
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1257
 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):  1.17E-006 Pa (8.76E-009 mm Hg)
  Log Koa (Koawin est  ): 10.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  0.0224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.642 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.9523 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.921E+004
      Log Koc:  4.772 

 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: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.696E+009  hours   (1.123E+008 days)
    Half-Life from Model Lake : 2.941E+010  hours   (1.226E+009 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       0.000694        1.65         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 980 hr

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