ChemSpider 2D Image | Bis(2-methyl-2-propanyl) 1H-purin-6-ylimidodicarbonate | C15H21N5O4

Bis(2-methyl-2-propanyl) 1H-purin-6-ylimidodicarbonate

  • Molecular FormulaC15H21N5O4
  • Average mass335.358 Da
  • Monoisotopic mass335.159363 Da
  • ChemSpider ID8672408

More details:

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

1H-Purin-6-ylimidodicarbonate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
309947-86-2 [RN]
Bis(2-methyl-2-propanyl) 1H-purin-6-ylimidodicarbonate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-1H-purin-6-ylimidodicarbonat [German] [ACD/IUPAC Name]
tert-butyl N-[(tert-butoxy)carbonyl]-N-(9H-purin-6-yl)carbamate
[309947-86-2] [RN]
6-[Bis(Boc)amino]purine
6-[Bis(tert-butoxycarbonyl)amino]-9H-purine
6554-61-6 [RN]
Di-tert-butyl 7H-purin-6-yl-2-imidodicarbonate
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 500.5±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.5±30.9 °C
Index of Refraction: 1.593
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 64.83
ACD/KOC (pH 5.5): 689.37
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.43
ACD/KOC (pH 7.4): 685.15
Polar Surface Area: 110 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 258.6±3.0 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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-010  (Modified Grain method)
    Subcooled liquid VP: 6.86E-008 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):  66.01
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  310.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.030E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -10.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2200
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0338  (months      )
   Biowin4 (Primary Survey Model) :   3.0570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1314
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5007
 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):  9.15E-006 Pa (6.86E-008 mm Hg)
  Log Koa (Koawin est  ): 12.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  2.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0037 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  302.5
      Log Koc:  2.481 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.093E-020  L/mol-sec
  Kb Half-Life at pH 8: 2.714E+017  years  
  Kb Half-Life at pH 7: 2.714E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.158 (BCF = 14.38)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.435E+009  hours   (5.981E+007 days)
    Half-Life from Model Lake : 1.566E+010  hours   (6.524E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       8.14e-005       1.28         1000       
   Water     15.8            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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