ChemSpider 2D Image | (2R,3S,3aS,11aR)-7-Amino-2-(hydroxymethyl)-2,3,3a,4,5,11a-hexahydrofuro[3',2':5,6]pyrido[1,2-e]purin-3-ol | C12H15N5O3

(2R,3S,3aS,11aR)-7-Amino-2-(hydroxymethyl)-2,3,3a,4,5,11a-hexahydrofuro[3',2':5,6]pyrido[1,2-e]purin-3-ol

  • Molecular FormulaC12H15N5O3
  • Average mass277.279 Da
  • Monoisotopic mass277.117493 Da
  • ChemSpider ID113085
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2R,3S,3aS,11aR)-7-Amino-2-(hydroxymethyl)-2,3,3a,4,5,11a-hexahydrofuro[3',2':5,6]pyrido[1,2-e]purin-3-ol [ACD/IUPAC Name]
(2R,3S,3aS,11aR)-7-Amino-2-(hydroxymethyl)-2,3,3a,4,5,11a-hexahydrofuro[3',2':5,6]pyrido[1,2-e]purin-3-ol [German] [ACD/IUPAC Name]
(2R,3S,3aS,11aR)-7-Amino-2-(hydroxyméthyl)-2,3,3a,4,5,11a-hexahydrofuro[3',2':5,6]pyrido[1,2-e]purin-3-ol [French] [ACD/IUPAC Name]
Furo[3',2':5,6]pyrido[1,2-e]purine-2-methanol, 7-amino-2,3,3a,4,5,11a-hexahydro-3-hydroxy-, (2R,3S,3aS,11aR)- [ACD/Index Name]
2'-Deoxy-8,2'-ethano-cycloadenosine
8,2-Ecda
8,2'-Ethano-cyclo-2'-deoxyadenosine
99901-16-3 [RN]
Furo(3',2':5,6)pyrido(1,2-e)purine-2-methanol, 7-amino-2,3,3a,4,5,11a-hexahydro-3-hydroxy-, (2R-(2α,3β,3aβ,11aβ))-

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

Density: 2.1±0.1 g/cm3
Boiling Point: 677.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 363.3±31.5 °C
Index of Refraction: 1.967
Molar Refractivity: 65.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.23
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.93
Polar Surface Area: 119 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 103.9±7.0 dyne/cm
Molar Volume: 134.5±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-014  (Modified Grain method)
    Subcooled liquid VP: 9.52E-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):  1211
       log Kow used: -0.20 (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 :   1.97E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -19.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4066
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1247
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4131
 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):  1.27E-009 Pa (9.52E-012 mm Hg)
  Log Koa (Koawin est  ): 18.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E+003 
       Octanol/air (Koa) model:  1.92E+006 
   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 = 236.5217 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.949E+017  hours   (2.062E+016 days)
    Half-Life from Model Lake : 5.399E+018  hours   (2.249E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.78e-009       1.09         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr




                    

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