ChemSpider 2D Image | 4-Amino-6-methyl-3-[(2-methylphenyl)amino]-1,2,4-triazin-5(4H)-one | C11H13N5O

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

  • Molecular FormulaC11H13N5O
  • Average mass231.254 Da
  • Monoisotopic mass231.112015 Da
  • ChemSpider ID1641489

More details:

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

1,2,4-Triazin-5(4H)-one, 4-amino-6-methyl-3-[(2-methylphenyl)amino]- [ACD/Index Name]
4-Amino-6-methyl-3-[(2-methylphenyl)amino]-1,2,4-triazin-5(4H)-on [German] [ACD/IUPAC Name]
4-Amino-6-methyl-3-[(2-methylphenyl)amino]-1,2,4-triazin-5(4H)-one [ACD/IUPAC Name]
4-Amino-6-méthyl-3-[(2-méthylphényl)amino]-1,2,4-triazin-5(4H)-one [French] [ACD/IUPAC Name]
4-amino-6-methyl-3-[(2-methylphenyl)amino]-1,2,4-triazin-5-one
4-amino-6-methyl-3-[(2-methylphenyl)amino]-4,5-dihydro-1,2,4-triazin-5-one
4-Amino-6-methyl-3-o-tolylamino-4H-[1,2,4]triazin-5-one
4H-[1,2,4]Triazin-5-one, 4-amino-6-methyl-3-O-tolylamino-

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

A3471/0147184 [DBID]
BAS 06970480 [DBID]
ChemDiv3_006188 [DBID]
MLS000557811 [DBID]
SMR000178470 [DBID]
ZINC02843155 [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: 361.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.3±25.9 °C
Index of Refraction: 1.672
Molar Refractivity: 63.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.83
ACD/KOC (pH 5.5): 165.51
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.83
ACD/KOC (pH 7.4): 165.52
Polar Surface Area: 83 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 170.0±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-008  (Modified Grain method)
    Subcooled liquid VP: 3.35E-006 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):  571.9
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5488e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.177E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -12.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4584
   Biowin2 (Non-Linear Model)     :   0.1673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4318
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2748
 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):  0.000447 Pa (3.35E-006 mm Hg)
  Log Koa (Koawin est  ): 14.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00672 
       Octanol/air (Koa) model:  135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.195 
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9590 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1229
      Log Koc:  3.090 

 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 = 0.850 (BCF = 7.081)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.961E+011  hours   (8.171E+009 days)
    Half-Life from Model Lake : 2.139E+012  hours   (8.914E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       5.71e-008       3.78         1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

Click to predict properties on the Chemicalize site


Advertisement