ChemSpider 2D Image | Oxetanocin | C10H13N5O3

Oxetanocin

  • Molecular FormulaC10H13N5O3
  • Average mass251.242 Da
  • Monoisotopic mass251.101837 Da
  • ChemSpider ID65182

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(2S,3R,4R)-4-(6-Amino-9H-purin-9-yl)-2,3-oxetandiyl]dimethanol [German] [ACD/IUPAC Name]
[(2S,3R,4R)-4-(6-Amino-9H-purin-9-yl)-2,3-oxetanediyl]dimethanol [ACD/IUPAC Name]
[(2S,3R,4R)-4-(6-Amino-9H-purin-9-yl)-2,3-oxétanediyl]diméthanol [French] [ACD/IUPAC Name]
[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)oxetane-2,3-diyl]dimethanol
103913-16-2 [RN]
2,3-Oxetanedimethanol, 4-(6-amino-9H-purin-9-yl)-, (2S,3R,4R)- [ACD/Index Name]
Oxetanocin
Oxetanocin A
(-)-Oxetanocin
(-)-oxetanocin A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS000392 [DBID]
AIDS-000392 [DBID]
  • Miscellaneous

    • Chemical Class:

      A nucleoside analogue found in <ital>Bacillus megaterium</ital> in which an adenine moiety is attached to position 2 of a of an oxetane ring which is substituted at positions 3 and 4 by hydroxymethyl groups. ChEBI CHEBI:86012
      A nucleoside analogue found in Bacillus megaterium in which an adenine moiety is attached to position 2 of a of an oxetane ring which is substituted at positions 3 and 4 by hydroxymethyl groups. ChEBI CHEBI:86012

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

Density: 1.9±0.1 g/cm3
Boiling Point: 602.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 317.9±34.3 °C
Index of Refraction: 1.863
Molar Refractivity: 59.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.97
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.94
Polar Surface Area: 119 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 93.7±7.0 dyne/cm
Molar Volume: 130.9±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) =  -1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-013  (Modified Grain method)
    Subcooled liquid VP: 4.59E-011 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):  3.758e+004
       log Kow used: -1.78 (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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.897E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.78  (KowWin est)
  Log Kaw used:  -18.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3643
   Biowin2 (Non-Linear Model)     :   0.0251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2833
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5460
 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):  6.12E-009 Pa (4.59E-011 mm Hg)
  Log Koa (Koawin est  ): 17.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  490 
       Octanol/air (Koa) model:  3.28E+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: -1.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.053E+017  hours   (1.272E+016 days)
    Half-Life from Model Lake :  3.33E+018  hours   (1.388E+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       1.95e-009       1.18         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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