ChemSpider 2D Image | [(2S,5R)-5-(6-Amino-2-bromo-9H-purin-9-yl)tetrahydro-2-furanyl]methanol | C10H12BrN5O2

[(2S,5R)-5-(6-Amino-2-bromo-9H-purin-9-yl)tetrahydro-2-furanyl]methanol

  • Molecular FormulaC10H12BrN5O2
  • Average mass314.139 Da
  • Monoisotopic mass313.017426 Da
  • ChemSpider ID143784

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(2S,5R)-5-(6-Amino-2-brom-9H-purin-9-yl)tetrahydro-2-furanyl]methanol [German] [ACD/IUPAC Name]
[(2S,5R)-5-(6-Amino-2-bromo-9H-purin-9-yl)tetrahydro-2-furanyl]methanol [ACD/IUPAC Name]
[(2S,5R)-5-(6-Amino-2-bromo-9H-purin-9-yl)tétrahydro-2-furanyl]méthanol [French] [ACD/IUPAC Name]
[(2S,5R)-5-(6-Amino-2-bromo-9H-purin-9-yl)tetrahydrofuran-2-yl]methanol
2-Furanmethanol, 5-(6-amino-2-bromo-9H-purin-9-yl)tetrahydro-, (2S,5R)- [ACD/Index Name]
114849-57-9 [RN]
2-Bdda
2-Br-ddA
2-bromo-2',3'-dideoxyadenosine
2-furanmethanol, 5-(6-amino-2-bromo-9h-purin-9-yl)tetrahydro-,(2s,5r)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS000178 [DBID]
AIDS-000178 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 629.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 334.6±34.3 °C
Index of Refraction: 1.859
Molar Refractivity: 65.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 45.79
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 45.79
Polar Surface Area: 99 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 85.9±7.0 dyne/cm
Molar Volume: 146.2±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-012  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  307.2
       log Kow used: 0.24 (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 :   3.32E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.741E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -17.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0653
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0712
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2032
 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):  3.45E-008 Pa (2.59E-010 mm Hg)
  Log Koa (Koawin est  ): 18.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.9 
       Octanol/air (Koa) model:  3.14E+005 
   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 = 172.1731 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.126E+016  hours   (1.302E+015 days)
    Half-Life from Model Lake :  3.41E+017  hours   (1.421E+016 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       2.18e-009       1.49         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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