ChemSpider 2D Image | 2,4-Dibromoanisole | C7H6Br2O

2,4-Dibromoanisole

  • Molecular FormulaC7H6Br2O
  • Average mass265.930 Da
  • Monoisotopic mass263.878540 Da
  • ChemSpider ID25152

More details:

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

2,4-Dibrom-1-methoxybenzol [German] [ACD/IUPAC Name]
2,4-Dibromo-1-methoxybenzene [ACD/IUPAC Name]
2,4-Dibromo-1-méthoxybenzène [French] [ACD/IUPAC Name]
2,4-Dibromoanisole
2,4-Dibromophenyl methyl ether
21702-84-1 [RN]
Benzene, 2,4-dibromo-1-methoxy- [ACD/Index Name]
1-(2,4,6-Trimethyl-3-pyridinyl)ethanone [ACD/IUPAC Name]
1-(2,4,6-trimethyl-3-pyridyl)ethanone
2, 4-Dibromoanisole
More...

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

[21702-84-1] [DBID] [RN]
301183_ALDRICH [DBID]
AIDS017822 [DBID]
AIDS-017822 [DBID]
Maybridge1_003667 [DBID]
ZINC00144582 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      63 °C TCI D1863
      60-64 °C Alfa Aesar
      62 °C Jean-Claude Bradley Open Melting Point Dataset 1426
      60-64 °C Alfa Aesar A16200
      61-63 °C Oakwood
      61-63 °C Parchem – fine & specialty chemicals 84838
      61-63 °C Oakwood 003063

    • Experimental Boiling Point:

      82-88 deg C / 0.3 mm (339.2908-349.2481 °C / 760 mmHg) Alfa Aesar
      82-88 °C / 0.3 mm (339.2908-349.2481 °C / 760 mmHg) Alfa Aesar A16200
      101-106 °C / 1 mm (330.715-338.5089 °C / 760 mmHg) Oakwood
      101-106 °C / 1 mmHg Parchem – fine & specialty chemicals 84838
      101-106 °C / 1 mm (330.715-338.5089 °C / 760 mmHg) Oakwood 003063
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A16200
  • Gas Chromatography

    • Retention Index (Kovats):

      1509 (estimated with error: 89) NIST Spectra mainlib_236828, replib_70724, replib_372605

    • Retention Index (Normal Alkane):

      1448 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 55 m; Column type: Capillary; Description: 40C(3min) => 20C/min =>80C =>2C/min=>240C(45min); CAS no: 21702841; Active phase: CP Sil 2; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fuhrer, U.; Deissler, A.; Schreitmuller, J.; Ballschmiter, K., Analysis of Halogenated Methoxybenzenes and Hexachlorobenzene (HCB) in the Picogram m-3 Range in Marine Air, Chromatographia, 45, 1997, 414-427.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 293.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 102.7±20.3 °C
Index of Refraction: 1.577
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 369.92
ACD/KOC (pH 5.5): 2398.05
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 369.92
ACD/KOC (pH 7.4): 2398.05
Polar Surface Area: 9 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 145.8±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0124  (Modified Grain method)
    Subcooled liquid VP: 0.0223 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):  9.853
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-005  atm-m3/mole
   Group Method:   7.56E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.404E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -2.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5322
   Biowin2 (Non-Linear Model)     :   0.1330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2342  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4748
   Biowin6 (MITI Non-Linear Model):   0.3906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  2.97 Pa (0.0223 mm Hg)
  Log Koa (Koawin est  ): 6.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  8.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-005 
       Mackay model           :  8.07E-005 
       Octanol/air (Koa) model:  6.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5961 E-12 cm3/molecule-sec
      Half-Life =     4.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.4
      Log Koc:  2.499 

 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 = 2.268 (BCF = 185.1)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000756 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.927  hours
    Half-Life from Model Lake :      168.7  hours   (7.028 days)

 Removal In Wastewater Treatment:
    Total removal:              40.32  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    21.16  percent
    Total to Air:               18.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.47            98.9         1000       
   Water     10.2            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 910 hr

Click to predict properties on the Chemicalize site


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