ChemSpider 2D Image | 8-Bromo-9-(2,3,5-tri-O-acetyl-beta-D-glycero-pentofuranosyl)-9H-purin-6-amine | C16H18BrN5O7

8-Bromo-9-(2,3,5-tri-O-acetyl-β-D-glycero-pentofuranosyl)-9H-purin-6-amine

  • Molecular FormulaC16H18BrN5O7
  • Average mass472.247 Da
  • Monoisotopic mass471.038940 Da
  • ChemSpider ID87158

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

8-Brom-9-(2,3,5-tri-O-acetyl-β-D-glycero-pentofuranosyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
8-Bromo-9-(2,3,5-tri-O-acetyl-β-D-glycero-pentofuranosyl)-9H-purin-6-amine [ACD/IUPAC Name]
8-Bromo-9-(2,3,5-tri-O-acétyl-β-D-glycéro-pentofuranosyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 8-bromo-9-(2,3,5-tri-O-acetyl-β-D-glycero-pentofuranosyl)- [ACD/Index Name]
15717-45-0 [RN]
2',3',5'-TRI-O-ACETYL-8-BROMOADENOSINE [ACD/IUPAC Name]
31281-86-4 [RN]
8-Bromo-2',3',5'-tri-O-acetyladenosine
8-bromoadenosine 2',3',5'-triacetate
Adenosine, 8-bromo-, 2',3',5'-triacetate [ACD/Index Name]

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

NSC 79212 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 635.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.8±34.3 °C
Index of Refraction: 1.706
Molar Refractivity: 98.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.39
ACD/KOC (pH 5.5): 116.07
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.40
ACD/KOC (pH 7.4): 116.39
Polar Surface Area: 158 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 65.7±7.0 dyne/cm
Molar Volume: 254.0±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-012  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  127.8
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.075e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.494E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -21.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3538
   Biowin2 (Non-Linear Model)     :   0.8215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4576
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6662
 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):  4.01E-008 Pa (3.01E-010 mm Hg)
  Log Koa (Koawin est  ): 22.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.8 
       Octanol/air (Koa) model:  5.92E+009 
   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 = 174.1791 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 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    :  122.3
      Log Koc:  2.088 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.449E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.033  days   
  Kb Half-Life at pH 7:     180.328  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.135 (BCF = 1.364)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+020  hours   (4.345E+018 days)
    Half-Life from Model Lake : 1.138E+021  hours   (4.74E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       7.66e-013       1.47         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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