ChemSpider 2D Image | 2'-Deoxy-N-isobutylguanosine | C14H21N5O4

2'-Deoxy-N-isobutylguanosine

  • Molecular FormulaC14H21N5O4
  • Average mass323.348 Da
  • Monoisotopic mass323.159363 Da
  • ChemSpider ID16498321

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

142554-22-1 [RN]
2'-Deoxy-N-isobutylguanosine [ACD/IUPAC Name]
2'-Desoxy-N-isobutylguanosin [German] [ACD/IUPAC Name]
2'-Désoxy-N-isobutylguanosine [French] [ACD/IUPAC Name]
Guanosine, 2'-deoxy-N-(2-methylpropyl)- [ACD/Index Name]
N2-Isobutyryl-2'-deoxyguanosine
9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-(isobutylamino)-1,9-dihydro-6H-purin-6-one
9-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-(isobutylamino)-1H-purin-6(9H)-one
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-3H-purin-6-one
9-[4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-(2-methylpropylamino)-3H-purin-6-one
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.728
    Molar Refractivity: 79.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -1.32
    ACD/LogD (pH 5.5): -0.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.11
    ACD/LogD (pH 7.4): -0.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.08
    Polar Surface Area: 121 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 65.3±7.0 dyne/cm
    Molar Volume: 198.7±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-019  (Modified Grain method)
    Subcooled liquid VP: 3.99E-016 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):  1768
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -21.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7739
   Biowin2 (Non-Linear Model)     :   0.4787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7417  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8358  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3148
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0936
 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):  5.32E-014 Pa (3.99E-016 mm Hg)
  Log Koa (Koawin est  ): 22.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E+007 
       Octanol/air (Koa) model:  6.79E+009 
   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 = 150.4585 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.853 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    :  10
      Log Koc:  1.000 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.803E+020  hours   (7.511E+018 days)
    Half-Life from Model Lake : 1.967E+021  hours   (8.194E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.61e-007       1.71         1000       
   Water     42.4            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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