ChemSpider 2D Image | 8-Bromo-9-(2-deoxy-beta-L-erythro-pentofuranosyl)-9H-purin-6-amine | C10H12BrN5O3

8-Bromo-9-(2-deoxy-β-L-erythro-pentofuranosyl)-9H-purin-6-amine

  • Molecular FormulaC10H12BrN5O3
  • Average mass330.138 Da
  • Monoisotopic mass329.012329 Da
  • ChemSpider ID643560
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

8-Brom-9-(2-desoxy-β-L-erythro-pentofuranosyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
8-Bromo-9-(2-deoxy-β-L-erythro-pentofuranosyl)-9H-purin-6-amine [ACD/IUPAC Name]
8-Bromo-9-(2-désoxy-β-L-érythro-pentofuranosyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 8-bromo-9-(2-deoxy-β-L-erythro-pentofuranosyl)- [ACD/Index Name]

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

ZINC00158249 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 671.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 359.6±34.3 °C
Index of Refraction: 1.899
Molar Refractivity: 66.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.12
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.19
Polar Surface Area: 119 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 97.4±7.0 dyne/cm
Molar Volume: 143.4±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-014  (Modified Grain method)
    Subcooled liquid VP: 5.86E-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):  281.7
       log Kow used: 0.18 (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 :   1.21E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.076E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -19.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2164
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5099  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1775
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4954
 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):  7.81E-010 Pa (5.86E-012 mm Hg)
  Log Koa (Koawin est  ): 19.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E+003 
       Octanol/air (Koa) model:  7.52E+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 = 177.9832 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 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: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.792E+017  hours   (3.663E+016 days)
    Half-Life from Model Lake : 9.591E+018  hours   (3.996E+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       3.81e-009       1.44         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr




                    

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