4-Iodophenol C6H5IO structure – Flashcards

Flashcard maker : Patrick Marsh

C6H5IO structure
Molecular Formula C6H5IO
Average mass 220.008 Da
Density 2.0±0.1 g/cm3
Boiling Point 287.2±0.0 °C at 760 mmHg
Flash Point 112.4±22.6 °C
Molar Refractivity 41.0±0.3 cm3
Polarizability 16.3±0.5 10-24cm3
Surface Tension 53.9±3.0 dyne/cm
Molar Volume 109.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      91 °C TCI I0311
      91-95 °C Alfa Aesar
      92-93 °C Manchester Organics V16409
      92 °C Oxford University Chemical Safety Data (No longer updated) More details
      94 °C Jean-Claude Bradley Open Melting Point Dataset 14576
      92 °C Jean-Claude Bradley Open Melting Point Dataset 15472
      93.5 °C Jean-Claude Bradley Open Melting Point Dataset 19621
      93 °C Jean-Claude Bradley Open Melting Point Dataset 5270
      92-93 °C Matrix Scientific
      91-95 °C Alfa Aesar A13455
      92-93 °C Matrix Scientific 008702
      91-95 °C SynQuest 2601-H-04
      92-94 °C Oakwood 008839
      92-94 °C LabNetwork LN00007927
    • Experimental Boiling Point:

      138 deg C / 5 mm (329.2262 °C / 760 mmHg)
      Alfa Aesar
      138 deg C / 5 mmHg (329.2262 °C / 760 mmHg)
      Manchester Organics V16409
      138 °C Oxford University Chemical Safety Data (No longer updated) More details
      138 °C / 5 mm (329.2262 °C / 760 mmHg)
      Alfa Aesar A13455
      138 °C / 5 mmHg (329.2262 °C / 760 mmHg)
      SynQuest 2601-H-04
      138 °C / 5 mm (329.2262 °C / 760 mmHg)
      Oakwood 008839
      138 °C / 5 mm (329.2262 °C / 760 mmHg)
      LabNetwork LN00007927
    • Experimental Flash Point:

      138 °C LabNetwork LN00007927
    • Experimental Gravity:

      1.857 g/mL SynQuest 2601-H-04
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      92-94 °C J&K Scientific 397011
      91 °C TCI
      91 °C TCI I0311
  • Miscellaneous
    • Appearance:

      light brown powder Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy
      [NC-30138]
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      20/21/22 Novochemy
      [NC-30138]
      20/21/36/37/39 Novochemy
      [NC-30138]
      26-37 Alfa Aesar A13455
      36/37/38 Alfa Aesar A13455
      C Abblis Chemicals AB1008088
      Corrosive/Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold SynQuest 2601-H-04
      Danger Biosynth W-105681
      DANGER: Cancer risk, irritates skin, eyes & mucous membranes Alfa Aesar A13455
      GHS05; GHS07 Biosynth W-105681
      GHS07; GHS09 Novochemy
      [NC-30138]
      H302; H312; H314 Biosynth W-105681
      H315-H319-H335 Alfa Aesar A13455
      H332; H403 Novochemy
      [NC-30138]
      IRRITANT, LACHRYMATOR Matrix Scientific 008702
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13455
      P280; P305+P351+P338; P310 Biosynth W-105681
      P309+P311; P211; P242 Novochemy
      [NC-30138]
      R52/53 Novochemy
      [NC-30138]
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A13455
      Warning Novochemy
      [NC-30138]
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A13455
  • Gas Chromatography
    • Retention Index (Kovats):

      1305 (estimated with error: 89) NIST Spectra mainlib_10378, replib_65122
      1398 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 540385; Active phase: SE-30; Substrate: Chromosorb W HMDS (80-100 mesh); Data type: Kovats RI; Authors: Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 196, 1980, 217-223.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1398 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 540385; Active phase: SE-30; Data type: Normal alkane RI; Authors: Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 64(4), 1992, 379-386.) NIST Spectra nist ri
    • Retention Index (Linear):

      1434 (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: 540385; 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: 287.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 112.4±22.6 °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: 2.91
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.55
ACD/KOC (pH 5.5): 648.74
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.83
ACD/KOC (pH 7.4): 640.82
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) = 2.91
 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): 0.00222 (Modified Grain method)
 MP (exp database): 93.5 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): 428.2
 log Kow used: 2.91 (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]: 1.501E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.91 (exp database)
 Log Kaw used: -5.275 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.185
 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 ): 8.185
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.21E-006 
 Octanol/air (Koa) model: 3.76E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.97E-005 
 Mackay model : 0.000176 
 Octanol/air (Koa) model: 0.003 

 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 : 434
 Log Koc: 2.638 

 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 = 1.541 (BCF = 34.73)
 log Kow used: 2.91 (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: 5.01 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.88 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 0.536 23 1000 
 Water 17.7 900 1000 
 Soil 81.4 1.8e+003 1000 
 Sediment 0.331 8.1e+003 0 
 Persistence Time: 1.19e+003 hr




 

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