ChemSpider 2D Image | [(2R,3R,4R)-4-(2,6-Diamino-9H-purin-9-yl)-2,3-oxetanediyl]dimethanol | C10H14N6O3

[(2R,3R,4R)-4-(2,6-Diamino-9H-purin-9-yl)-2,3-oxetanediyl]dimethanol

  • Molecular FormulaC10H14N6O3
  • Average mass266.257 Da
  • Monoisotopic mass266.112732 Da
  • ChemSpider ID65184
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

[(2R,3R,4R)-4-(2,6-Diamino-9H-purin-9-yl)-2,3-oxetandiyl]dimethanol [German] [ACD/IUPAC Name]
[(2R,3R,4R)-4-(2,6-Diamino-9H-purin-9-yl)-2,3-oxetanediyl]dimethanol [ACD/IUPAC Name]
[(2R,3R,4R)-4-(2,6-Diamino-9H-purin-9-yl)-2,3-oxétanediyl]diméthanol [French] [ACD/IUPAC Name]
2,3-Oxetanedimethanol, 4-(2,6-diamino-9H-purin-9-yl)-, (2R,3R,4R)- [ACD/Index Name]
113296-23-4 [RN]
2,3-Oxetanedimethanol, 4-(2,6-diamino-9H-purin-9-yl)-, (2S-(2α,3β,4α))-
2-Aminooxetanocin A
2-Amino-oxt-A
4-(2,6-Diamino-9H-purin-9-yl)-2,3-oxetanedimethanol (2S-(2α,3β,4α))-

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

Density: 2.1±0.1 g/cm3
Boiling Point: 720.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 389.7±35.7 °C
Index of Refraction: 1.936
Molar Refractivity: 61.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.52
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.37
Polar Surface Area: 145 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 110.9±7.0 dyne/cm
Molar Volume: 127.7±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) =  -1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-014  (Modified Grain method)
    Subcooled liquid VP: 1.99E-012 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):  3.487e+004
       log Kow used: -1.84 (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:
       Anilines (amino-meta)
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.84  (KowWin est)
  Log Kaw used:  -18.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1234
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6521  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0728
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3636
 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):  2.65E-010 Pa (1.99E-012 mm Hg)
  Log Koa (Koawin est  ): 16.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+004 
       Octanol/air (Koa) model:  2.27E+004 
   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 = 218.4212 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 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: -1.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.501E+017  hours   (1.042E+016 days)
    Half-Life from Model Lake : 2.728E+018  hours   (1.137E+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       3.71e-008       1.18         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement