ChemSpider 2D Image | Methyl 4-[(5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)amino]benzoate | C11H10N4O3

Methyl 4-[(5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)amino]benzoate

  • Molecular FormulaC11H10N4O3
  • Average mass246.222 Da
  • Monoisotopic mass246.075287 Da
  • ChemSpider ID1612354

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

4-[(5-Oxo-2,5-dihydro-1,2,4-triazin-3-yl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2,5-dihydro-5-oxo-1,2,4-triazin-3-yl)amino]-, methyl ester [ACD/Index Name]
benzoic acid, 4-[(4,5-dihydro-5-oxo-1,2,4-triazin-3-yl)amino]-, methyl ester
benzoic acid, 4-[(5-hydroxy-1,2,4-triazin-3-yl)amino]-, methyl ester
Methyl 4-[(5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)amino]benzoate [ACD/IUPAC Name]
Methyl 4-[(5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)amino]benzoate
Methyl-4-[(5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)amino]benzoat [German] [ACD/IUPAC Name]
4-(5-Hydroxy-[1,2,4]triazin-3-ylamino)-benzoic acid methyl ester
4-(5-Oxo-4,5-dihydro-[1,2,4]triazin-3-ylamino)-benzoic acid methyl ester
535981-31-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12960824 [DBID]
ZINC02718777 [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: 386.0±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 187.3±28.4 °C
    Index of Refraction: 1.658
    Molar Refractivity: 63.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.17
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.23
    ACD/KOC (pH 5.5): 40.26
    ACD/LogD (pH 7.4): 0.40
    ACD/BCF (pH 7.4): 1.17
    ACD/KOC (pH 7.4): 38.30
    Polar Surface Area: 92 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 56.8±7.0 dyne/cm
    Molar Volume: 171.8±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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-011  (Modified Grain method)
    Subcooled liquid VP: 6.27E-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):  5.579e+004
       log Kow used: -0.41 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -12.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5708
   Biowin2 (Non-Linear Model)     :   0.8435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2114
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3083
 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):  8.36E-007 Pa (6.27E-009 mm Hg)
  Log Koa (Koawin est  ): 12.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59 
       Octanol/air (Koa) model:  0.489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.3776 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  808.3
      Log Koc:  2.908 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.558E-004  L/mol-sec
  Kb Half-Life at pH 8:      33.488  years  
  Kb Half-Life at pH 7:     334.882  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.922E+011  hours   (8.008E+009 days)
    Half-Life from Model Lake : 2.097E+012  hours   (8.736E+010 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       1.41e-005       3.28         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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