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Search term: 175422-04-5 (Found by approved synonym)
ChemSpider 2D Image | 2,6-Dibromo-4-nitropyridine | C5H2Br2N2O2

2,6-Dibromo-4-nitropyridine

  • Molecular FormulaC5H2Br2N2O2
  • Average mass281.890 Da
  • Monoisotopic mass279.848297 Da
  • ChemSpider ID13167316

More details:

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

175422-04-5 [RN]
2,6-Dibrom-4-nitropyridin [German] [ACD/IUPAC Name]
2,6-Dibromo-4-nitropyridine [ACD/IUPAC Name]
2,6-Dibromo-4-nitropyridine [French] [ACD/IUPAC Name]
Pyridine, 2,6-dibromo-4-nitro- [ACD/Index Name]
(R)-(+)-1-(4-Bromophenyl)ethylamine
[175422-04-5] [RN]
2,6-dibromo-4-nitro-pyridine
4,6-Dinitro-2,1-benzoxazole [ACD/IUPAC Name]
45791-36-4 [RN]
More...

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

CCRIS 4693 [DBID]
MFCD00025548 [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: 330.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 153.4±26.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 46.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.79
    ACD/KOC (pH 5.5): 215.69
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.79
    ACD/KOC (pH 7.4): 215.69
    Polar Surface Area: 59 Å2
    Polarizability: 18.3±0.5 10-24cm3
    Surface Tension: 63.3±3.0 dyne/cm
    Molar Volume: 126.9±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000263  (Modified Grain method)
    Subcooled liquid VP: 0.00152 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):  56.55
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  834.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.725E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -6.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0669
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9205  (months      )
   Biowin4 (Primary Survey Model) :   3.0069  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0024
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0722
 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):  0.203 Pa (0.00152 mm Hg)
  Log Koa (Koawin est  ): 9.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  0.000341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000534 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.0266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0128 E-12 cm3/molecule-sec
      Half-Life =   834.874 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  500.5
      Log Koc:  2.699 

 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 = 1.150 (BCF = 14.12)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.224E+005  hours   (9267 days)
    Half-Life from Model Lake : 2.426E+006  hours   (1.011E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.0262          2e+004       1000       
   Water     16              1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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