ChemSpider 2D Image | Methyl {2-[(2-methoxybenzyl)amino]-5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetate | C17H19N5O4

Methyl {2-[(2-methoxybenzyl)amino]-5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetate

  • Molecular FormulaC17H19N5O4
  • Average mass357.364 Da
  • Monoisotopic mass357.143707 Da
  • ChemSpider ID1496462

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-acetic acid, 1,7-dihydro-2-[[(2-methoxyphenyl)methyl]amino]-5-methyl-7-oxo-, methyl ester [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidine-6-acetic acid, 3,7-dihydro-2-[[(2-methoxyphenyl)methyl]amino]-5-methyl-7-oxo-, methyl ester
{2-[(2-Méthoxybenzyl)amino]-5-méthyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acétate de méthyle [French] [ACD/IUPAC Name]
Methyl {2-[(2-methoxybenzyl)amino]-5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetate [ACD/IUPAC Name]
Methyl-{2-[(2-methoxybenzyl)amino]-5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetat [German] [ACD/IUPAC Name]
[2-(2-Methoxy-benzylamino)-5-methyl-7-oxo-3,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-acetic acid methyl ester
[2-(2-Methoxy-benzylamino)-5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-acetic acid methyl ester
876716-28-8 [RN]
methyl {2-[(2-methoxybenzyl)amino]-5-methyl-7-oxo-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetate
methyl {2-[(2-methoxybenzyl)amino]-5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09867635 [DBID]
MLS000552037 [DBID]
SMR000145762 [DBID]
ZINC02347183 [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: 490.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.6±31.5 °C
    Index of Refraction: 1.652
    Molar Refractivity: 93.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 0.85
    ACD/BCF (pH 5.5): 2.12
    ACD/KOC (pH 5.5): 46.91
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 4.82
    ACD/KOC (pH 7.4): 106.86
    Polar Surface Area: 105 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 255.2±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-013  (Modified Grain method)
    Subcooled liquid VP: 9.12E-011 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):  145.2
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8857e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.517E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -19.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8835
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1572
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5842
 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):  1.22E-008 Pa (9.12E-011 mm Hg)
  Log Koa (Koawin est  ): 19.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  247 
       Octanol/air (Koa) model:  1.67E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.4577 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.059E+004
      Log Koc:  4.025 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.083E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.520  days   
  Kb Half-Life at pH 7:       1.055  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.478E+018  hours   (6.157E+016 days)
    Half-Life from Model Lake : 1.612E+019  hours   (6.717E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.76e-010       0.986        1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr

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