ChemSpider 2D Image | 5-brompyrimidin-2-ol | C4H3BrN2O

5-brompyrimidin-2-ol

  • Molecular FormulaC4H3BrN2O
  • Average mass174.983 Da
  • Monoisotopic mass173.942871 Da
  • ChemSpider ID91708

More details:

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

2(1H)-Pyrimidinone, 5-bromo- [ACD/Index Name]
214290-49-0 [RN]
253-896-2 [EINECS]
2-Hydroxy-5-bromopyrimidine
38353-06-9 [RN]
5-Brom-2(1H)-pyrimidinon
5-Brom-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-Bromo-2(1H)-pyrimidinone [ACD/IUPAC Name]
5-Bromo-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
5-Bromo-2-hydroxypyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00233952 [DBID]
214290-49-0, 38353-06-9 [DBID]
38353-06-9/214290-49-0 [DBID]
588172_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD01318956 [DBID]
NSC 528730 [DBID]
NSC528730 [DBID]
ZINC04002614 [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: 371.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 178.4±25.7 °C
Index of Refraction: 1.625
Molar Refractivity: 32.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.93
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.21
Polar Surface Area: 46 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 90.5±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000707  (Modified Grain method)
    Subcooled liquid VP: 0.00294 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):  4848
       log Kow used: -0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1041e+005 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 :   9.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.358E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -5.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6181
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8414  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3069
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1611
 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):  0.392 Pa (0.00294 mm Hg)
  Log Koa (Koawin est  ): 5.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-006 
       Octanol/air (Koa) model:  3.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000276 
       Mackay model           :  0.000612 
       Octanol/air (Koa) model:  2.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4964 E-12 cm3/molecule-sec
      Half-Life =     0.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.781 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.1
      Log Koc:  2.513 

 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: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8311  hours   (346.3 days)
    Half-Life from Model Lake : 9.078E+004  hours   (3783 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.986           14.3         1000       
   Water     43.7            360          1000       
   Soil      55.2            720          1000       
   Sediment  0.0803          3.24e+003    0          
     Persistence Time: 419 hr

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