ChemSpider 2D Image | 2'-Deoxy-N-isobutyrylguanosine | C14H19N5O5

2'-Deoxy-N-isobutyrylguanosine

  • Molecular FormulaC14H19N5O5
  • Average mass337.331 Da
  • Monoisotopic mass337.138611 Da
  • ChemSpider ID599568
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

2'-Deoxy-N-isobutyrylguanosine [ACD/IUPAC Name]
2'-Desoxy-N-isobutyrylguanosin [German] [ACD/IUPAC Name]
2'-Désoxy-N-isobutyrylguanosine [French] [ACD/IUPAC Name]
68892-42-2 [RN]
6H-purin-6-one, 9-(2-deoxy-β-D-glycero-pentofuranosyl)-1,9-dihydro-2-[(2-methyl-1-oxopropyl)amino]-
9-(2-Deoxy-β-D-erythro-pentofuranosyl)-2-[(E)-(1-hydroxy-2-methylpropylidene)amino]-9H-purin-6-ol [ACD/IUPAC Name]
9-(2-Deoxy-β-D-glycero-pentofuranosyl)-2-(isobutyrylamino)-1,9-dihydro-6H-purin-6-one
9-(2-Desoxy-β-D-erythro-pentofuranosyl)-2-[(E)-(1-hydroxy-2-methylpropyliden)amino]-9H-purin-6-ol [German] [ACD/IUPAC Name]
9-(2-Désoxy-β-D-érythro-pentofuranosyl)-2-[(E)-(1-hydroxy-2-méthylpropylidène)amino]-9H-purin-6-ol [French] [ACD/IUPAC Name]
9H-Purin-6-ol, 9-(2-deoxy-β-D-erythro-pentofuranosyl)-2-[[(1E)-1-hydroxy-2-methylpropylidene]amino]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4561317 [DBID]
58691_FLUKA [DBID]
ZINC00056610 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 714.2±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.6±3.0 kJ/mol
    Flash Point: 385.7±35.7 °C
    Index of Refraction: 1.752
    Molar Refractivity: 80.0±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -0.87
    ACD/LogD (pH 5.5): -4.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 146 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 71.8±7.0 dyne/cm
    Molar Volume: 196.0±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) =  -4.13
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  667.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  290.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.32E-019  (Modified Grain method)
        Subcooled liquid VP: 2.09E-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):  1e+006
           log Kow used: -4.13 (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:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.69E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.030E-025 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -4.13  (KowWin est)
      Log Kaw used:  -18.563  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.433
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7672
       Biowin2 (Non-Linear Model)     :   0.4295
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7108  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8156  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2280
       Biowin6 (MITI Non-Linear Model):   0.0129
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0153
     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):  2.79E-014 Pa (2.09E-016 mm Hg)
      Log Koa (Koawin est  ): 14.433
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.08E+008 
           Octanol/air (Koa) model:  66.5 
       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 = 209.2578 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.613 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    :  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: -4.13 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.69E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.607E+017  hours   (6.697E+015 days)
        Half-Life from Model Lake : 1.754E+018  hours   (7.306E+016 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       0.000847        1.22         1000       
       Water     46.5            900          1000       
       Soil      53.4            1.8e+003     1000       
       Sediment  0.0893          8.1e+003     0          
         Persistence Time: 967 hr
    
    
    
    
                        

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