ChemSpider 2D Image | 5-[(2-Ethylphenyl)amino]-6-methyl-1,2,4-triazin-3(2H)-one | C12H14N4O

5-[(2-Ethylphenyl)amino]-6-methyl-1,2,4-triazin-3(2H)-one

  • Molecular FormulaC12H14N4O
  • Average mass230.266 Da
  • Monoisotopic mass230.116760 Da
  • ChemSpider ID2071763

More details:

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

1,2,4-Triazin-3(2H)-one, 5-[(2-ethylphenyl)amino]-6-methyl- [ACD/Index Name]
5-[(2-Ethylphenyl)amino]-6-methyl-1,2,4-triazin-3(2H)-on [German] [ACD/IUPAC Name]
5-[(2-Ethylphenyl)amino]-6-methyl-1,2,4-triazin-3(2H)-one [ACD/IUPAC Name]
5-[(2-Éthylphényl)amino]-6-méthyl-1,2,4-triazin-3(2H)-one [French] [ACD/IUPAC Name]
1,2,4-Triazin-3(2H)-one, 5-[(2-ethylphenyl)amino]-6-methyl- (9CI)
1,2,4-triazin-3(2h)-one,5-[(2-ethylphenyl)amino]-6-methyl-
496033-02-4 [RN]
5-((2-ethylphenyl)amino)-6-methyl-1,2,4-triazin-3(2H)-one
5-((2-Ethylphenyl)amino)-6-methyl-1,2,4-triazin-3-ol
5-(2-ethylanilino)-6-methyl-2H-1,2,4-triazin-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_004266 [DBID]
MLS000099603 [DBID]
SMR000074361 [DBID]
ZINC00145761 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.633
Molar Refractivity: 65.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.87
ACD/KOC (pH 5.5): 123.48
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.85
ACD/KOC (pH 7.4): 123.13
Polar Surface Area: 66 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 183.2±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-008  (Modified Grain method)
    Subcooled liquid VP: 7.83E-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):  188.2
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1183.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.656E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -8.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4588
   Biowin2 (Non-Linear Model)     :   0.1692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1526
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1044
 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):  0.000104 Pa (7.83E-007 mm Hg)
  Log Koa (Koawin est  ): 11.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  0.0752 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.509 
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  0.857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2394 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.213E+004
      Log Koc:  4.084 

 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 = 1.290 (BCF = 19.5)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.923E+007  hours   (1.218E+006 days)
    Half-Life from Model Lake : 3.188E+008  hours   (1.328E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.000595        4.73         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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