ChemSpider 2D Image | 2'-Amino-2'-deoxyinosine | C10H13N5O4

2'-Amino-2'-deoxyinosine

  • Molecular FormulaC10H13N5O4
  • Average mass267.241 Da
  • Monoisotopic mass267.096741 Da
  • ChemSpider ID169766
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2'-Amino-2'-deoxyinosine [ACD/IUPAC Name]
2'-Amino-2'-desoxyinosin [German] [ACD/IUPAC Name]
2'-Amino-2'-désoxyinosine [French] [ACD/IUPAC Name]
75763-51-8 [RN]
9H-Purin-6-ol, 9-(2-amino-2-deoxy-β-D-ribofuranosyl)- [ACD/Index Name]
[75763-51-8] [RN]
2A-2DIInosine, 2'-Amino-2'-deoxy-
2-amino-2-deoxyinosine
2'-AMino-2'-deoxyinosine,2'-NH2-dI
9-((2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 2.1±0.1 g/cm3
    Boiling Point: 651.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.9±3.0 kJ/mol
    Flash Point: 347.7±34.3 °C
    Index of Refraction: 1.907
    Molar Refractivity: 60.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -1.83
    ACD/LogD (pH 5.5): -5.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 140 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 107.6±7.0 dyne/cm
    Molar Volume: 128.2±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) =  -4.75
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  560.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  240.76  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.25E-015  (Modified Grain method)
        Subcooled liquid VP: 7.02E-013 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: -4.75 (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:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.39E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.143E-021 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -4.75  (KowWin est)
      Log Kaw used:  -19.520  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.770
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7442
       Biowin2 (Non-Linear Model)     :   0.2952
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9443  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7546  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3982
       Biowin6 (MITI Non-Linear Model):   0.0195
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.2843
     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):  9.36E-011 Pa (7.02E-013 mm Hg)
      Log Koa (Koawin est  ): 14.770
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.21E+004 
           Octanol/air (Koa) model:  145 
       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 = 256.8489 E-12 cm3/molecule-sec
          Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.983 Min
       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: -4.75 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.39E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.295E+018  hours   (5.397E+016 days)
        Half-Life from Model Lake : 1.413E+019  hours   (5.887E+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       3.54e-008       0.993        1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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