ChemSpider 2D Image | 9-{5-O-[4-(Bromomethyl)benzoyl]-D-ribofuranosyl}-9H-purin-6-amine | C18H18BrN5O5

9-{5-O-[4-(Bromomethyl)benzoyl]-D-ribofuranosyl}-9H-purin-6-amine

  • Molecular FormulaC18H18BrN5O5
  • Average mass464.270 Da
  • Monoisotopic mass463.049133 Da
  • ChemSpider ID112170

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

9-{5-O-[4-(Brommethyl)benzoyl]-D-ribofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{5-O-[4-(Bromomethyl)benzoyl]-D-ribofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9-{5-O-[4-(Bromométhyl)benzoyl]-D-ribofuranosyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[4-(bromomethyl)benzoyl]-D-ribofuranosyl]- [ACD/Index Name]
97143-48-1 [RN]
Adenosine, 5'-(4-(bromomethyl)benzoate)
pBMBA

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

Density: 1.9±0.1 g/cm3
Boiling Point: 750.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.8±3.0 kJ/mol
Flash Point: 407.7±35.7 °C
Index of Refraction: 1.775
Molar Refractivity: 103.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 16.99
ACD/KOC (pH 5.5): 261.73
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.60
ACD/KOC (pH 7.4): 271.08
Polar Surface Area: 146 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 75.8±7.0 dyne/cm
Molar Volume: 247.2±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-019  (Modified Grain method)
    Subcooled liquid VP: 2.54E-016 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):  38.23
       log Kow used: 1.76 (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
       Esters
       Benzyl Halides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.666E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -23.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3909
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5187  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0303
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7014
 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):  3.39E-014 Pa (2.54E-016 mm Hg)
  Log Koa (Koawin est  ): 24.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E+007 
       Octanol/air (Koa) model:  1.9E+012 
   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 = 236.9527 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 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]:
  Total Kb for pH > 8 at 25 deg C :  1.618E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.566  days   
  Kb Half-Life at pH 7:       1.357  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.653 (BCF = 4.497)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.932E+021  hours   (2.888E+020 days)
    Half-Life from Model Lake : 7.562E+022  hours   (3.151E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.42e-008       1.08         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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