ChemSpider 2D Image | 3,5-DIBROMO-4-PYRIDINOL | C5H3Br2NO

3,5-DIBROMO-4-PYRIDINOL

  • Molecular FormulaC5H3Br2NO
  • Average mass252.891 Da
  • Monoisotopic mass250.858124 Da
  • ChemSpider ID89669

More details:

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

141375-47-5 [RN]
25813-25-6 [RN]
28419-11-6 [RN]
3,5-Dibrom-4-pyridinol [German] [ACD/IUPAC Name]
3,5-dibromo-4-hydroxypyridine
3,5-Dibromo-4-pyridinol [French] [ACD/IUPAC Name]
3,5-DIBROMO-4-PYRIDINOL [ACD/IUPAC Name]
3,5-dibromopyridin-4(1H)-one
3,5-dibromopyridin-4-ol
4(1H)-pyridinone, 3,5-dibromo-
More...

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

25813-25-6, 28419-11-6, 141375-47-5 [DBID]
AC-907/25014033 [DBID]
BRN 0121087 [DBID]
CCRIS 4693 [DBID]
NSC 203048 [DBID]
NSC203048 [DBID]
ZINC03866496 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 317.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 145.8±26.5 °C
Index of Refraction: 1.654
Molar Refractivity: 41.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 3.05
ACD/KOC (pH 5.5): 45.45
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.53
Polar Surface Area: 33 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 113.5±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000309  (Modified Grain method)
    Subcooled liquid VP: 0.00161 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):  3.552e+005
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9854e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.895E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -8.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6955
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7002  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3167
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1926
 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):  0.215 Pa (0.00161 mm Hg)
  Log Koa (Koawin est  ): 7.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-005 
       Octanol/air (Koa) model:  2.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000505 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.00162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4895 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.771 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.049000 E-17 cm3/molecule-sec
      Half-Life =    23.388 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.37
      Log Koc:  1.369 

 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: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.201E+006  hours   (2.167E+005 days)
    Half-Life from Model Lake : 5.674E+007  hours   (2.364E+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       0.00248         3.52         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 972 hr

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