ChemSpider 2D Image | UO7513000 | C5H3BrN4

UO7513000

  • Molecular FormulaC5H3BrN4
  • Average mass199.008 Da
  • Monoisotopic mass197.954102 Da
  • ChemSpider ID4450126

More details:

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

1H-purine, 6-bromo-
212-187-8 [EINECS]
6-Brom-1H-purin [German] [ACD/IUPAC Name]
6-Bromo-1H-purine [ACD/IUPAC Name]
6-Bromo-1H-purine [French] [ACD/IUPAC Name]
6-bromo-9H-purine
6-Bromopurine
767-69-1 [RN]
7H-Purine, 6-bromo- [ACD/Index Name]
9H-purine, 6-bromo-
More...

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

104981_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 45150 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 472.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 239.7±23.2 °C
    Index of Refraction: 1.767
    Molar Refractivity: 40.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.25
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.95
    ACD/LogD (pH 7.4): 0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 29.62
    Polar Surface Area: 54 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 93.2±3.0 dyne/cm
    Molar Volume: 97.7±3.0 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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-006  (Modified Grain method)
    MP  (exp database):  >300 deg C
    Subcooled liquid VP: 3.3E-005 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):  1883
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.333e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.934E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -8.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5425
   Biowin2 (Non-Linear Model)     :   0.1832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3033
   Biowin6 (MITI Non-Linear Model):   0.1859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  0.0044 Pa (3.3E-005 mm Hg)
  Log Koa (Koawin est  ): 8.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000682 
       Octanol/air (Koa) model:  8.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.024 
       Mackay model           :  0.0517 
       Octanol/air (Koa) model:  0.00708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6622 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.35
      Log Koc:  1.287 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.044E+007  hours   (4.351E+005 days)
    Half-Life from Model Lake : 1.139E+008  hours   (4.746E+006 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       0.00113         11.3         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

    Click to predict properties on the Chemicalize site


    Advertisement