ChemSpider 2D Image | N,7-Bis(trimethylsilyl)-7H-purin-6-amine | C11H21N5Si2

N,7-Bis(trimethylsilyl)-7H-purin-6-amine

  • Molecular FormulaC11H21N5Si2
  • Average mass279.489 Da
  • Monoisotopic mass279.133545 Da
  • ChemSpider ID540414

More details:






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

7H-Purin-6-amine, N,7-bis(trimethylsilyl)- [ACD/Index Name]
N,7-Bis(trimethylsilyl)-7H-purin-6-amin [German] [ACD/IUPAC Name]
N,7-Bis(trimethylsilyl)-7H-purin-6-amine [ACD/IUPAC Name]
N,7-Bis(triméthylsilyl)-7H-purin-6-amine [French] [ACD/IUPAC Name]
17963-53-0 [RN]
6-(Trimethylsilylamino)-7-(trimethylsilyl)-7H-purine
Adenine, N,7-bis(trimethylsilyl)-
N-(Trimethylsilyl)-N-[7-(trimethylsilyl)-7H-purin-6-yl]amine
N,7-bis(trimethylsilyl)purin-6-amine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 352.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.9±28.7 °C
Index of Refraction: 1.551
Molar Refractivity: 81.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1572.38
ACD/KOC (pH 5.5): 6519.32
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1779.65
ACD/KOC (pH 7.4): 7378.69
Polar Surface Area: 56 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 27.6±7.0 dyne/cm
Molar Volume: 255.5±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-007  (Modified Grain method)
    Subcooled liquid VP: 1.31E-005 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):  15.34
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.319E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6145
   Biowin2 (Non-Linear Model)     :   0.2769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1005
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1678
 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):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8976 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): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1109
      Log Koc:  3.045 

 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 = 2.024 (BCF = 105.8)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.424E+004  hours   (3093 days)
    Half-Life from Model Lake :   8.1E+005  hours   (3.375E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.0366          1.28         1000       
   Water     15.7            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  1.25            8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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