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Search term: 2587-01-1 (Found by approved synonym)
ChemSpider 2D Image | 2,6-Dichloro-4-nitropyridine 1-oxide | C5H2Cl2N2O3

2,6-Dichloro-4-nitropyridine 1-oxide

  • Molecular FormulaC5H2Cl2N2O3
  • Average mass208.987 Da
  • Monoisotopic mass207.944244 Da
  • ChemSpider ID2064658

More details:

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

1-Oxyde de 2,6-dichloro-4-nitropyridine [French] [ACD/IUPAC Name]
2,6-Dichlor-4-nitropyridin-1-oxid [German] [ACD/IUPAC Name]
2,6-dichloro-4-nitropyridin-1-ium-1-olate
2,6-Dichloro-4-nitropyridine 1-oxide [ACD/IUPAC Name]
2,6-Dichloro-4-nitropyridine N-oxide
2587-01-1 [RN]
MFCD00955611 [MDL number]
Pyridine, 2,6-dichloro-4-nitro-, 1-oxide [ACD/Index Name]
T6NJ AO BG DNW FG [WLN]
2,6-dichloro-4-nitro-1-oxidopyridin-1-ium
More...

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

01.01.2587 [DBID]
673161_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar H26979
      26-36/37 Alfa Aesar H26979
      H302-H315-H319-H335 Alfa Aesar H26979
      HARMFUL / IRRITANT Alfa Aesar H26979
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H26979
      Warning Alfa Aesar H26979
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H26979

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

Density: 1.8±0.1 g/cm3
Boiling Point: 415.6±40.0 °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: 205.1±27.3 °C
Index of Refraction: 1.654
Molar Refractivity: 42.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.07
ACD/KOC (pH 5.5): 77.72
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.07
ACD/KOC (pH 7.4): 77.72
Polar Surface Area: 71 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 68.7±7.0 dyne/cm
Molar Volume: 116.6±7.0 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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000253 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):  949.2
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.898E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0223
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1523  (months      )
   Biowin4 (Primary Survey Model) :   3.1057  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0714
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3734
 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):  0.0337 Pa (0.000253 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0032 
       Mackay model           :  0.00706 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1560 E-12 cm3/molecule-sec
      Half-Life =    68.565 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  844.8
      Log Koc:  2.927 

 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 = 0.402 (BCF = 2.523)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.572E+004  hours   (3572 days)
    Half-Life from Model Lake : 9.353E+005  hours   (3.897E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0932          1.65e+003    1000       
   Water     36.3            1.44e+003    1000       
   Soil      63.5            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

Click to predict properties on the Chemicalize site


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