ChemSpider 2D Image | 3,5-Dibromo-2-pyrazinol | C4H2Br2N2O

3,5-Dibromo-2-pyrazinol

  • Molecular FormulaC4H2Br2N2O
  • Average mass253.880 Da
  • Monoisotopic mass251.853378 Da
  • ChemSpider ID14628966

More details:

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

21943-15-7 [RN]
2-pyrazinol, 3,5-dibromo- [ACD/Index Name]
3,5-Dibrom-2(1H)-pyrazinon
3,5-Dibrom-2-pyrazinol [German] [ACD/IUPAC Name]
3,5-Dibromo-2(1H)-pyrazinone
3,5-Dibromo-2-hydroxypyrazine
3,5-Dibromo-2-pyrazinol [ACD/IUPAC Name]
3,5-Dibromo-2-pyrazinol [French] [ACD/IUPAC Name]
3,5-dibromopyrazin-2-ol
3,5-Dibromo-pyrazin-2-ol
More...

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

ACMC-209fpo [DBID]
BR-23947 [DBID]
CCRIS 4693 [DBID]
KSC495E8F [DBID]
OS-2420 [DBID]
PubChem23584 [DBID]
SCHEMBL376389 [DBID]

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

Density: 2.4±0.1 g/cm3
Boiling Point: 430.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 214.2±27.3 °C
Index of Refraction: 1.667
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 3.92
ACD/KOC (pH 5.5): 61.43
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.23
Polar Surface Area: 46 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 106.7±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-006  (Modified Grain method)
    Subcooled liquid VP: 9.1E-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):  2762
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19174 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 :   9.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.390E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -7.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7445
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7576  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2832
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9129
 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):  0.0121 Pa (9.1E-005 mm Hg)
  Log Koa (Koawin est  ): 8.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000247 
       Octanol/air (Koa) model:  7.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00885 
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.00623 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6338 E-12 cm3/molecule-sec
      Half-Life =     0.785 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.414 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): 0.0141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.27
      Log Koc:  1.920 

 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 = 0.122 (BCF = 1.323)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+006  hours   (4.314E+004 days)
    Half-Life from Model Lake :  1.13E+007  hours   (4.706E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0115          18.5         1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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