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ChemSpider 2D Image | SL5500000 | C6H5IO

SL5500000

  • Molecular FormulaC6H5IO
  • Average mass220.008 Da
  • Monoisotopic mass219.938507 Da
  • ChemSpider ID10328

More details:



Featured data source



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

208-569-9 [EINECS]
2-Iodbenzolol
2-Iodophenol [ACD/IUPAC Name]
2-Iodophénol [French] [ACD/IUPAC Name]
2-Iodphenol [German] [ACD/IUPAC Name]
533-58-4 [RN]
iodophenol
o-iodophenol
Phenol, 2-iodo- [ACD/Index Name]
SL5500000
More...

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

F27L34A8B9 [DBID]
MFCD00013963 [DBID]
281409_ALDRICH [DBID]
BRN 1855300 [DBID]
C01874 [DBID]
CHEBI:16706 [DBID]
NSC 9245 [DBID]
NSC9245 [DBID]
UNII:F27L34A8B9 [DBID]
UNII-F27L34A8B9 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      42 °C TCI I0460
      39-41 °C Alfa Aesar
      37-40 °C OU Chemical Safety Data (No longer updated) More details
      39-42 °C Merck Millipore 3521, 820741
      42 °C Jean-Claude Bradley Open Melting Point Dataset 14574
      40 °C Jean-Claude Bradley Open Melting Point Dataset 2775
      43 °C Jean-Claude Bradley Open Melting Point Dataset 19667, 27522, 27523
      38.5 °C Jean-Claude Bradley Open Melting Point Dataset 15271, 27522, 27523
      39-41 °C Matrix Scientific
      39-41 °C Alfa Aesar A13599
      39-41 °C Matrix Scientific 008701
      37-43 °C SynQuest
      37-40 °C Oakwood
      37 °C Biosynth J-200045
      37-40 °C LabNetwork (old) LN00002886
      37-43 °C SynQuest 2601-H-02
      37-40 °C Sigma-Aldrich ALDRICH-281409
      37-40 °C Oakwood 033689
    • Experimental Boiling Point:

      186-187 deg C / 160 mm (253.0659-254.1984 °C / 760 mmHg) Alfa Aesar
      186 °C / 160 mmHg OU Chemical Safety Data (No longer updated) More details
      186-187 ° / 160 mm (253.0659-254.1984 °C / 760 mmHg) Matrix Scientific
      186-187 °C / 160 mm (253.0659-254.1984 °C / 760 mmHg) Alfa Aesar A13599
      186-187 °C / 160 mm (253.0659-254.1984 °C / 760 mmHg) Matrix Scientific 008701
      186-187 °C / 160 mmHg (253.0659-254.1984 °C / 760 mmHg) SynQuest
      186-187 °C / 160 mm (253.0659-254.1984 °C / 760 mmHg) Oakwood
      187.2 °C Biosynth J-200045
      186-187 °C / 160 mmHg (253.0659-254.1984 °C / 760 mmHg) (Literature) LabNetwork (old) LN00002886
      186-187 °C / 160 mmHg (253.0659-254.1984 °C / 760 mmHg) SynQuest 2601-H-02
      187.2 °C Cayman Chemical (old) CM116841
      187.2 °C Chemenu CM116841
      186-187 °C / 160 mmHg (253.0659-254.1984 °C / 760 mmHg) Sigma-Aldrich ALDRICH-281409
      186-187 °C / 160 mm (253.0659-254.1984 °C / 760 mmHg) Oakwood 033689
    • Experimental LogP:

      2.684 LabNetwork (old) LN00002886
    • Experimental Flash Point:

      110 °C Alfa Aesar
      113 °C OU Chemical Safety Data (No longer updated) More details
      110 °C Alfa Aesar
      113 °C Biosynth J-200045
      110 °F (43.3333 °C) Alfa Aesar A13599
      110 °C SynQuest
      113 °C Oakwood
      230 °C LabNetwork (old) LN00002886
      110 °C SynQuest 2601-H-02
      113 °C Sigma-Aldrich ALDRICH-281409
      113 °C Oakwood 033689
    • Experimental Density:

      0.934 g/l SynQuest
      1.947 g/l Matrix Scientific
      1.947 g/mL Alfa Aesar A13599
      1.947 g/mL Matrix Scientific 008701
      0.934 g/mL SynQuest 2601-H-02
      1.947 g/mL Oakwood 033689
      113 g/mL Biosynth J-200045
      1.947 g/l SynQuest 2601-H-02
      1.947 g/mL Sigma-Aldrich ALDRICH-281409
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A13599
      26-37-60 Alfa Aesar A13599
      36/37/38 Alfa Aesar A13599
      GHS07 Biosynth J-200045
      H302; H312; H315; H319; H332; H335 Biosynth J-200045
      H315-H319-H335 Alfa Aesar A13599
      Harmful/Irritant/Light Sensitive SynQuest 2601-H-02
      Harmful/Irritant/Light Sensitive/Keep Cold SynQuest 2601-H-02
      IRRITANT, LIGHT SENSITIVE Matrix Scientific 008701
      P261; P280; P305+P351+P338 Biosynth J-200045
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13599
      R20/21/22,R36/37/38 SynQuest 2601-H-02
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A13599
      Warning Biosynth J-200045
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13599
      Xn Abblis Chemicals AB1006827
  • Gas Chromatography
    • Retention Index (Kovats):

      1305 (estimated with error: 89) NIST Spectra mainlib_228146, replib_73622, replib_291771
    • Retention Index (Linear):

      1182 (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: 210 C; End time: 30 min; Start time: 10 min; CAS no: 533584; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90., 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: 533584; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point: 187.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 67.0±19.8 °C
Index of Refraction: 1.669
Molar Refractivity: 41.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.43
ACD/KOC (pH 5.5): 542.72
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.19
ACD/KOC (pH 7.4): 504.86
Polar Surface Area: 20 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 109.9±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) =  2.68
    Log Kow (Exper. database match) =  2.65
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00701  (Modified Grain method)
    MP  (exp database):  43 deg C
    BP  (exp database):  186-187 @ 160 mm Hg deg C
    Subcooled liquid VP: 0.0102 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):  713.9
       log Kow used: 2.65 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2625.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-007  atm-m3/mole
   Group Method:   2.08E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.843E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (exp database)
  Log Kaw used:  -5.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0000
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2293
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  1.36 Pa (0.0102 mm Hg)
  Log Koa (Koawin est  ): 7.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  2.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-005 
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.00165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1488 E-12 cm3/molecule-sec
      Half-Life =     0.959 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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 = 1.341 (BCF = 21.9)
       log Kow used: 2.65 (expkow database)

 Volatilization from Water:
    Henry LC:  2.08E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4177  hours   (174 days)
    Half-Life from Model Lake : 4.569E+004  hours   (1904 days)

 Removal In Wastewater Treatment:
    Total removal:               3.61  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.563           23           1000       
   Water     19.4            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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