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Search term: SSIZLKDLDKIHEV-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2,6-Dibromophenol | C6H4Br2O

2,6-Dibromophenol

  • Molecular FormulaC6H4Br2O
  • Average mass251.903 Da
  • Monoisotopic mass249.862869 Da
  • ChemSpider ID11354

More details:

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

2,6-Dibromophenol [ACD/IUPAC Name]
2,6-Dibromophénol [French] [ACD/IUPAC Name]
2,6-Dibromphenol [German] [ACD/IUPAC Name]
2043614 [Beilstein]
210-161-0 [EINECS]
608-33-3 [RN]
Phenol, 2,6-dibromo- [ACD/Index Name]
QR BE FE [WLN]
11847 [PubChem CID]
2,6-Bis(Bromanyl)phenol
More...

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

MFCD00002152 [DBID] [MDL number]
252018_ALDRICH [DBID]
34269_FLUKA [DBID]
442324_SUPELCO [DBID]
AJ-087/41885654 [DBID]
BR-30552 [DBID]
c0533 [DBID]
C16247 [DBID]
CCRIS 4693 [DBID]
CHEBI:19391 [DBID]
More...
  • Spectroscopy
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      56 °C TCI D3384
      53-57 °C Alfa Aesar
      55-57 °C Merck Millipore 4163, 841765
      55 °C Jean-Claude Bradley Open Melting Point Dataset 1711
      56.5 °C Jean-Claude Bradley Open Melting Point Dataset 19300
      53-57 °C Alfa Aesar A10573
      53-56 °C Oakwood
      53-56 °C Indofine [CS-266]
      56-57 °C FooDB FDB008795
      53-56 °C Sigma-Aldrich ALDRICH-252018
      53-56 °C Oakwood 077432

    • Experimental Boiling Point:

      255-256 °C Alfa Aesar
      255-256 °C Alfa Aesar A10573
      255-256 °C / 740 mm (256.3146-257.3168 °C / 760 mmHg) Oakwood
      21 °C / 162 mmHg (65.46 °C / 760 mmHg) FooDB FDB008795
      255-256 °C / 740 mmHg (256.3146-257.3168 °C / 760 mmHg) Sigma-Aldrich ALDRICH-252018
      255-256 °C / 740 mm (256.3146-257.3168 °C / 760 mmHg) Oakwood 077432
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1540 (estimated with error: 89) NIST Spectra mainlib_238179, replib_73619

    • Retention Index (Linear):

      1333 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 608333; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1378 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 275 C; CAS no: 608333; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gocmen, D.; Elston, A.; Williams, T.; Parish, M.; Rouseff, R.L., Identification of medicinal off-flavours generated by Alicyclobacillus species in orange juice using GC-olfactometry and GC-MS, Lett. Appl. Microbiol., 40, 2005, 172-177.) NIST Spectra nist ri
      1386 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 275 C; CAS no: 608333; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gocmen, D.; Elston, A.; Williams, T.; Parish, M.; Rouseff, R.L., Identification of medicinal off-flavours generated by Alicyclobacillus species in orange juice using GC-olfactometry and GC-MS, Lett. Appl. Microbiol., 40, 2005, 172-177.) NIST Spectra nist ri
      2365 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 608333; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gocmen, D.; Elston, A.; Williams, T.; Parish, M.; Rouseff, R.L., Identification of medicinal off-flavours generated by Alicyclobacillus species in orange juice using GC-olfactometry and GC-MS, Lett. Appl. Microbiol., 40, 2005, 172-177.) NIST Spectra nist ri
      2370 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 608333; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gocmen, D.; Elston, A.; Williams, T.; Parish, M.; Rouseff, R.L., Identification of medicinal off-flavours generated by Alicyclobacillus species in orange juice using GC-olfactometry and GC-MS, Lett. Appl. Microbiol., 40, 2005, 172-177.) NIST Spectra nist ri

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

Density: 2.1±0.1 g/cm3
Boiling Point: 256.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 82.5±21.8 °C
Index of Refraction: 1.644
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 160.17
ACD/KOC (pH 5.5): 1302.44
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 39.60
ACD/KOC (pH 7.4): 322.01
Polar Surface Area: 20 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 120.2±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) =  3.29
    Log Kow (Exper. database match) =  3.36
       Exper. Ref:  Sotomatsu,T et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0043  (Modified Grain method)
    MP  (exp database):  56.5 deg C
    BP  (exp database):  255 deg C
    Subcooled liquid VP: 0.00842 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):  118.6
       log Kow used: 3.36 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3536.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.90E-008  atm-m3/mole
   Group Method:   1.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.202E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (exp database)
  Log Kaw used:  -5.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5227
   Biowin2 (Non-Linear Model)     :   0.0467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3852
   Biowin6 (MITI Non-Linear Model):   0.2904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6305
 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):  1.12 Pa (0.00842 mm Hg)
  Log Koa (Koawin est  ): 8.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-006 
       Octanol/air (Koa) model:  0.000155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.65E-005 
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  0.0122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8778 E-12 cm3/molecule-sec
      Half-Life =     3.717 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  732.5
      Log Koc:  2.865 

 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 = 1.487 (BCF = 30.7)
       log Kow used: 3.36 (expkow database)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8153  hours   (339.7 days)
    Half-Life from Model Lake : 8.907E+004  hours   (3711 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.549           89.2         1000       
   Water     13.9            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.726           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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