ChemSpider 2D Image | 2-[9-Methyl-3-(2-methyl-2-propanyl)-6,8-dioxo-7-propyl-6,7,8,9-tetrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl]acetamide | C17H25N7O3

2-[9-Methyl-3-(2-methyl-2-propanyl)-6,8-dioxo-7-propyl-6,7,8,9-tetrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl]acetamide

  • Molecular FormulaC17H25N7O3
  • Average mass375.426 Da
  • Monoisotopic mass375.201874 Da
  • ChemSpider ID21038151

More details:

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

[1,2,4]Triazino[3,4-f]purine-1(4H)-acetamide, 3-(1,1-dimethylethyl)-6,7,8,9-tetrahydro-9-methyl-6,8-dioxo-7-propyl- [ACD/Index Name]
2-[9-Methyl-3-(2-methyl-2-propanyl)-6,8-dioxo-7-propyl-6,7,8,9-tetrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl]acetamid [German] [ACD/IUPAC Name]
2-[9-Methyl-3-(2-methyl-2-propanyl)-6,8-dioxo-7-propyl-6,7,8,9-tetrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl]acetamide [ACD/IUPAC Name]
2-[9-Méthyl-3-(2-méthyl-2-propanyl)-6,8-dioxo-7-propyl-6,7,8,9-tétrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl]acétamide [French] [ACD/IUPAC Name]
2-(3-(tert-butyl)-9-methyl-6,8-dioxo-7-propyl-6,7,8,9-tetrahydro-[1,2,4]triazino[3,4-f]purin-1(4H)-yl)acetamide
2-[3-(tert-butyl)-9-methyl-6,8-dioxo-7-propyl-5,7,9-trihydro-4H-1,2,4-triazino [4,3-h]purinyl]acetamide
2-{3-tert-butyl-9-methyl-6,8-dioxo-7-propyl-1H,4H,6H,7H,8H,9H-[1,2,4]triazino[4,3-g]purin-1-yl}acetamide
922452-76-4 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 598.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 315.9±32.9 °C
Index of Refraction: 1.679
Molar Refractivity: 99.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.22
ACD/KOC (pH 5.5): 113.11
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.28
ACD/KOC (pH 7.4): 114.57
Polar Surface Area: 117 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 262.9±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-015  (Modified Grain method)
    Subcooled liquid VP: 1.61E-012 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):  187
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.046E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -15.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5950
   Biowin2 (Non-Linear Model)     :   0.2052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1032  (months      )
   Biowin4 (Primary Survey Model) :   3.3581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0405
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5059
 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):  2.15E-010 Pa (1.61E-012 mm Hg)
  Log Koa (Koawin est  ): 17.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+004 
       Octanol/air (Koa) model:  4.71E+004 
   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 =  53.7492 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.388 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    :  178.7
      Log Koc:  2.252 

 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 = 0.531 (BCF = 3.397)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.238E+014  hours   (9.323E+012 days)
    Half-Life from Model Lake : 2.441E+015  hours   (1.017E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       5.15e-005       4.78         1000       
   Water     32.4            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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