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Search term: 117846-58-9 (Found by approved synonym)
ChemSpider 2D Image | 2,6-Dibromo-3,5-dimethylpyridine | C7H7Br2N

2,6-Dibromo-3,5-dimethylpyridine

  • Molecular FormulaC7H7Br2N
  • Average mass264.945 Da
  • Monoisotopic mass262.894501 Da
  • ChemSpider ID713910

More details:

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

117846-58-9 [RN]
2,6-Dibrom-3,5-dimethylpyridin [German] [ACD/IUPAC Name]
2,6-Dibromo-3,5-dimethylpyridine [ACD/IUPAC Name]
2,6-Dibromo-3,5-diméthylpyridine [French] [ACD/IUPAC Name]
Pyridine, 2,6-dibromo-3,5-dimethyl- [ACD/Index Name]
[117846-58-9] [RN]
2,5-bis(n-hexylamino)-1,4-benzenedicarboxylic acid dimethyl ester
2,6-bis(bromanyl)-3,5-dimethyl-pyridine
2,6-Dibromo-3,5-Dimethylpyridine (en)
2,6-dibromo-3,5-lutidine
More...

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

AC-907/25004638 [DBID]
CCRIS 4693 [DBID]
E4 [DBID]
ZINC00330979 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 303.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 137.1±26.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 49.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 204.40
    ACD/KOC (pH 5.5): 1568.35
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 204.40
    ACD/KOC (pH 7.4): 1568.35
    Polar Surface Area: 13 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 147.6±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00621  (Modified Grain method)
    Subcooled liquid VP: 0.0152 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):  14.07
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.539E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -4.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3555
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9778  (months      )
   Biowin4 (Primary Survey Model) :   3.0027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3151
   Biowin6 (MITI Non-Linear Model):   0.1366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6382
 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):  2.03 Pa (0.0152 mm Hg)
  Log Koa (Koawin est  ): 7.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-006 
       Octanol/air (Koa) model:  2.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-005 
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.00169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4791 E-12 cm3/molecule-sec
      Half-Life =    22.323 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236.7
      Log Koc:  2.374 

 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 = 2.133 (BCF = 135.8)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      702.4  hours   (29.27 days)
    Half-Life from Model Lake :       7799  hours   (325 days)

 Removal In Wastewater Treatment:
    Total removal:              17.87  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.35            536          1000       
   Water     13.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  1.77            1.3e+004     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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