ChemSpider 2D Image | MFCD00127765 | C5H4BrN5O

MFCD00127765

  • Molecular FormulaC5H4BrN5O
  • Average mass230.022 Da
  • Monoisotopic mass228.959915 Da
  • ChemSpider ID68944

More details:

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

221-320-9 [EINECS]
2-Amino-8-brom-1,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-8-bromo-1,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-8-bromo-1,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
2-amino-8-bromo-1,9-dihydro-6H-purin-6-one
3066-84-0 [RN]
6H-Purin-6-one, 2-amino-8-bromo-1,7-dihydro- [ACD/Index Name]
6H-Purin-6-one, 2-amino-8-bromo-1,9-dihydro-
8-bromo guanine
8-BROMOGUANINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS045542 [DBID]
AIDS-045542 [DBID]
ZINC01511379 [DBID]

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

    Density: 2.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 2.088
    Molar Refractivity: 43.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.73
    ACD/LogD (pH 5.5): -0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.45
    ACD/LogD (pH 7.4): -0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.26
    Polar Surface Area: 96 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 126.6±7.0 dyne/cm
    Molar Volume: 81.4±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) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-011  (Modified Grain method)
    Subcooled liquid VP: 6.53E-009 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):  1.712e+005
       log Kow used: -0.88 (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:
       Aliphatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.521E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -15.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2939
   Biowin2 (Non-Linear Model)     :   0.0210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0369
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5583
 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):  8.71E-007 Pa (6.53E-009 mm Hg)
  Log Koa (Koawin est  ): 14.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45 
       Octanol/air (Koa) model:  76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0000 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.17
      Log Koc:  1.645 

 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: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.538E+013  hours   (3.558E+012 days)
    Half-Life from Model Lake : 9.314E+014  hours   (3.881E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.94e-008       4.5          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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