Found 285 results

Search term: MF = 'C_{16}H_{22}N_{6}O_{4}'

ChemSpider 2D Image | Methyl (7-isobutyl-3,9-dimethyl-6,8-dioxo-6,7,8,9-tetrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl)acetate | C16H22N6O4

Methyl (7-isobutyl-3,9-dimethyl-6,8-dioxo-6,7,8,9-tetrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl)acetate

  • Molecular FormulaC16H22N6O4
  • Average mass362.384 Da
  • Monoisotopic mass362.170258 Da
  • ChemSpider ID11162321

More details:






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

(7-Isobutyl-3,9-diméthyl-6,8-dioxo-6,7,8,9-tétrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl)acétate de méthyle [French] [ACD/IUPAC Name]
[1,2,4]Triazino[3,4-f]purine-1(4H)-acetic acid, 6,7,8,9-tetrahydro-3,9-dimethyl-7-(2-methylpropyl)-6,8-dioxo-, methyl ester [ACD/Index Name]
Methyl (7-isobutyl-3,9-dimethyl-6,8-dioxo-6,7,8,9-tetrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl)acetate [ACD/IUPAC Name]
Methyl-(7-isobutyl-3,9-dimethyl-6,8-dioxo-6,7,8,9-tetrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl)acetat [German] [ACD/IUPAC Name]
923694-23-9 [RN]
methyl 2-(7-isobutyl-3,9-dimethyl-6,8-dioxo-6,7,8,9-tetrahydro-[1,2,4]triazino[3,4-f]purin-1(4H)-yl)acetate
methyl 2-[3,9-dimethyl-7-(2-methylpropyl)-6,8-dioxo-1H,4H,6H,7H,8H,9H-[1,2,4]triazino[4,3-g]purin-1-yl]acetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 531.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.5±32.9 °C
Index of Refraction: 1.668
Molar Refractivity: 93.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.22
ACD/KOC (pH 5.5): 183.38
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.29
ACD/KOC (pH 7.4): 184.62
Polar Surface Area: 100 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 251.2±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-013  (Modified Grain method)
    Subcooled liquid VP: 2.12E-010 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):  70.33
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.990E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -11.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7492
   Biowin2 (Non-Linear Model)     :   0.8746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0477
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3762
 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):  2.83E-008 Pa (2.12E-010 mm Hg)
  Log Koa (Koawin est  ): 13.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  20.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2149 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  38.51
      Log Koc:  1.586 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.986 (BCF = 9.681)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.471E+010  hours   (1.03E+009 days)
    Half-Life from Model Lake : 2.696E+011  hours   (1.123E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.00284         5.22         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0985          8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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