ChemSpider 2D Image | N-tert-butyl-2-(1,3,7-trimethyl-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-9H-purin-9-yl)acetamide | C14H21N5O4

N-tert-butyl-2-(1,3,7-trimethyl-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-9H-purin-9-yl)acetamide

  • Molecular FormulaC14H21N5O4
  • Average mass323.348 Da
  • Monoisotopic mass323.159363 Da
  • ChemSpider ID706009

More details:

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

9H-Purine-9-acetamide, N-(1,1-dimethylethyl)-1,2,3,6,7,8-hexahydro-1,3,7-trimethyl-2,6,8-trioxo- [ACD/Index Name]
N-(2-Methyl-2-propanyl)-2-(1,3,7-trimethyl-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-9H-purin-9-yl)acetamid [German] [ACD/IUPAC Name]
N-(2-Methyl-2-propanyl)-2-(1,3,7-trimethyl-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-9H-purin-9-yl)acetamide [ACD/IUPAC Name]
N-(2-Méthyl-2-propanyl)-2-(1,3,7-triméthyl-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-9H-purin-9-yl)acétamide [French] [ACD/IUPAC Name]
N-tert-butyl-2-(1,3,7-trimethyl-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-9H-purin-9-yl)acetamide
351064-37-4 [RN]
MFCD02152861
N-(tert-butyl)-2-(1,3,7-trimethyl-2,6,8-trioxo(1,3,7-trihydropurin-9-yl))acetamide
N-(tert-butyl)-2-(1,3,7-trimethyl-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-9H-purin-9-yl)acetamide
N-TERT-BUTYL-2-(1,3,7-TRIMETHYL-2,6,8-TRIOXOPURIN-9-YL)ACETAMIDE

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

BAS 04203851 [DBID]
ZINC00316831 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.608
    Molar Refractivity: 81.9±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.00
    ACD/LogD (pH 5.5): -0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.49
    ACD/LogD (pH 7.4): -0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.49
    Polar Surface Area: 93 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 61.1±5.0 dyne/cm
    Molar Volume: 236.9±5.0 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) =  -1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-012  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  4443
       log Kow used: -1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.18  (KowWin est)
  Log Kaw used:  -18.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6198
   Biowin2 (Non-Linear Model)     :   0.3510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2183  (months      )
   Biowin4 (Primary Survey Model) :   3.4332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0037
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5175
 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):  4.31E-008 Pa (3.23E-010 mm Hg)
  Log Koa (Koawin est  ): 17.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.7 
       Octanol/air (Koa) model:  9.16E+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 =  22.8627 E-12 cm3/molecule-sec
      Half-Life =     0.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.614 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  29.6
      Log Koc:  1.471 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.431E+017  hours   (1.013E+016 days)
    Half-Life from Model Lake : 2.652E+018  hours   (1.105E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.31e-010       10.5         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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