ChemSpider 2D Image | {(2R,4R)-4-[2-Chloro-6-(methylamino)-9H-purin-9-yl]-1,3-dioxolan-2-yl}methanol | C10H12ClN5O3

{(2R,4R)-4-[2-Chloro-6-(methylamino)-9H-purin-9-yl]-1,3-dioxolan-2-yl}methanol

  • Molecular FormulaC10H12ClN5O3
  • Average mass285.687 Da
  • Monoisotopic mass285.062866 Da
  • ChemSpider ID400636
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

{(2R,4R)-4-[2-Chlor-6-(methylamino)-9H-purin-9-yl]-1,3-dioxolan-2-yl}methanol [German] [ACD/IUPAC Name]
{(2R,4R)-4-[2-Chloro-6-(methylamino)-9H-purin-9-yl]-1,3-dioxolan-2-yl}methanol [ACD/IUPAC Name]
{(2R,4R)-4-[2-Chloro-6-(méthylamino)-9H-purin-9-yl]-1,3-dioxolan-2-yl}méthanol [French] [ACD/IUPAC Name]
1,3-Dioxolane-2-methanol, 4-[2-chloro-6-(methylamino)-9H-purin-9-yl]-, (2R,4R)- [ACD/Index Name]
(-)-(2R,4R)-2-Chloro-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-N^6-methyladenine
(-).b.Dioxol-2Cl6MeA
(-)-β-[4-(2-Chloro-6-methylamino-purin-9-yl)-[1,3]dioxolan-2-yl]-methanol

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

AIDS005432 [DBID]
AIDS-005432 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 470.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 238.2±31.5 °C
Index of Refraction: 1.773
Molar Refractivity: 65.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.91
ACD/KOC (pH 5.5): 153.00
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.91
ACD/KOC (pH 7.4): 153.01
Polar Surface Area: 94 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 71.2±7.0 dyne/cm
Molar Volume: 156.5±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-011  (Modified Grain method)
    Subcooled liquid VP: 9.22E-010 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):  1542
       log Kow used: 1.15 (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 :   3.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.047E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -17.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3406
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3689  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0226
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4159
 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):  1.23E-007 Pa (9.22E-010 mm Hg)
  Log Koa (Koawin est  ): 18.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.4 
       Octanol/air (Koa) model:  2.37E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.4929 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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 = -0.463 (BCF = 0.3444)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.764E+016  hours   (1.152E+015 days)
    Half-Life from Model Lake : 3.016E+017  hours   (1.256E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.77e-010       2.1          1000       
   Water     38.8            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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