ChemSpider 2D Image | 2-amino-5-bromopyrimidin-4-ol | C4H4BrN3O

2-amino-5-bromopyrimidin-4-ol

  • Molecular FormulaC4H4BrN3O
  • Average mass189.998 Da
  • Monoisotopic mass188.953766 Da
  • ChemSpider ID446716

More details:

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

2-Amino-5-brom-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-Amino-5-bromo-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-Amino-5-bromo-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-Amino-5-bromo-4-hydroxypyrimidine
2-amino-5-bromopyrimidin-4-ol
4-Pyrimidinol, 2-amino-5-bromo- [ACD/Index Name]
61937-71-1 [RN]
[61937-71-1] [RN]
2-amino-5-bromo-1,4-dihydropyrimidin-4-one
2-amino-5-bromo-1H-pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS186334 [DBID]
AIDS-186334 [DBID]
CCRIS 4693 [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: 379.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 183.3±28.7 °C
    Index of Refraction: 1.710
    Molar Refractivity: 36.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.20
    ACD/LogD (pH 5.5): -0.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.89
    ACD/LogD (pH 7.4): -1.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.28
    Polar Surface Area: 72 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 91.5±3.0 dyne/cm
    Molar Volume: 92.8±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-008  (Modified Grain method)
    Subcooled liquid VP: 3.03E-006 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):  3132
       log Kow used: -0.13 (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:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.857E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8211
   Biowin2 (Non-Linear Model)     :   0.1914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7540  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8144  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3765
   Biowin6 (MITI Non-Linear Model):   0.0691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5538
 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):  0.000404 Pa (3.03E-006 mm Hg)
  Log Koa (Koawin est  ): 12.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00743 
       Octanol/air (Koa) model:  0.368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.211 
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2447 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec
      Half-Life =    46.775 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.292 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.56
      Log Koc:  1.796 

 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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.67E+010  hours   (2.779E+009 days)
    Half-Life from Model Lake : 7.276E+011  hours   (3.032E+010 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       3.83e-007       8.16         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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