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Search term: 15862-50-7 (Found by approved synonym)
ChemSpider 2D Image | 3-Bromo-2-methoxy-5-nitropyridine | C6H5BrN2O3

3-Bromo-2-methoxy-5-nitropyridine

  • Molecular FormulaC6H5BrN2O3
  • Average mass233.020 Da
  • Monoisotopic mass231.948349 Da
  • ChemSpider ID13857571

More details:

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

15862-50-7 [RN]
3-Brom-2-methoxy-5-nitropyridin [German] [ACD/IUPAC Name]
3-Bromo-2-methoxy-5-nitropyridine [ACD/IUPAC Name]
3-Bromo-2-méthoxy-5-nitropyridine [French] [ACD/IUPAC Name]
Pyridine, 3-bromo-2-methoxy-5-nitro- [ACD/Index Name]
[15862-50-7] [RN]
2-Methoxy-3-bromo-5-nitropyridine
3-Bromo-2-methoxy-5-nitropyridine??
3-Bromo-2-methoxy-5-nitropyridineÂ
PS-6062
More...

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

CCRIS 4693 [DBID]
MFCD06659517 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 285.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.3±3.0 kJ/mol
    Flash Point: 126.1±25.9 °C
    Index of Refraction: 1.587
    Molar Refractivity: 45.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.37
    ACD/KOC (pH 5.5): 222.65
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.37
    ACD/KOC (pH 7.4): 222.65
    Polar Surface Area: 68 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 134.7±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000429  (Modified Grain method)
    Subcooled liquid VP: 0.00245 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):  212.8
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.181E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -6.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1986
   Biowin2 (Non-Linear Model)     :   0.0203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1063  (months      )
   Biowin4 (Primary Survey Model) :   3.3080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1767
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1707
 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):  0.327 Pa (0.00245 mm Hg)
  Log Koa (Koawin est  ): 8.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-006 
       Octanol/air (Koa) model:  0.000113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000332 
       Mackay model           :  0.000734 
       Octanol/air (Koa) model:  0.00894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8472 E-12 cm3/molecule-sec
      Half-Life =    12.625 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000533 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.6
      Log Koc:  2.351 

 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 = 0.877 (BCF = 7.533)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.495E+005  hours   (6227 days)
    Half-Life from Model Lake : 1.631E+006  hours   (6.794E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.0416          303          1000       
   Water     22.2            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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