ChemSpider 2D Image | 5-Iodo-M-Xylene | C8H9I


  • Molecular FormulaC8H9I
  • Average mass232.061 Da
  • Monoisotopic mass231.974884 Da
  • ChemSpider ID124304

More details:

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

1-Iod-3,5-dimethylbenzol [German] [ACD/IUPAC Name]
1-Iodo-3,5-dimethylbenzene [ACD/IUPAC Name]
1-Iodo-3,5-diméthylbenzène [French] [ACD/IUPAC Name]
22445-41-6 [RN]
Benzene, 1-iodo-3,5-dimethyl- [ACD/Index Name]
1-iodo-3,5- dimethylbenzene

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

MFCD00060659 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-10776]
    • Safety:

      20/21/22 Novochemy [NC-10776]
      20/21/36/37/39 Novochemy [NC-10776]
      26-37 Alfa Aesar A18413
      26-37-60 Alfa Aesar A18413
      36/37/38 Alfa Aesar A18413
      GHS07; GHS09 Novochemy [NC-10776]
      H304; H332 Novochemy [NC-10776]
      H315-H319-H335 Alfa Aesar A18413
      Irritant/Light Sensitive SynQuest 1700-H-X1
      Irritant/Light Sensitive/Keep Cold SynQuest 1700-H-X1, 60674
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18413
      P301+P310; P337+P313 Novochemy [NC-10776]
      R22 Novochemy [NC-10776]
      Warning Alfa Aesar A18413
      Warning Novochemy [NC-10776]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18413
  • Gas Chromatography
    • Retention Index (Kovats):

      1311 (estimated with error: 45) NIST Spectra mainlib_134539
    • Retention Index (Normal Alkane):

      1231.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 12.5 K/min; Start T: 135 C; End T: 235 C; End time: 8.5 min; Start time: 20.5 min; CAS no: 22445416; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Schmidt, T.C.; Less, M.; Haas, R.; von Low, E.; Steinbach, K.; Stork, G., Gas chromatographic determination of aromatic amines in water samples after solid-phase extraction and derivatization with iodine. I. Derivatization, J. Chromatogr. A, 810, 1998, 161-172.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 229.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 99.3±7.7 °C
Index of Refraction: 1.593
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 682.98
ACD/KOC (pH 5.5): 3719.40
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 682.98
ACD/KOC (pH 7.4): 3719.40
Polar Surface Area: 0 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 144.1±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0647  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.896
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-003  atm-m3/mole
   Group Method:   1.94E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.865E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -1.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0122
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2488  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2547
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1938
 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):  8.19 Pa (0.0614 mm Hg)
  Log Koa (Koawin est  ): 5.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-007 
       Octanol/air (Koa) model:  7.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-005 
       Mackay model           :  2.93E-005 
       Octanol/air (Koa) model:  5.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0335 E-12 cm3/molecule-sec
      Half-Life =     1.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  703
      Log Koc:  2.847 

 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 = 2.576 (BCF = 376.9)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.00194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.014  hours
    Half-Life from Model Lake :      149.7  hours   (6.238 days)

 Removal In Wastewater Treatment:
    Total removal:              63.25  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    35.83  percent
    Total to Air:               27.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.76            28.4         1000       
   Water     9.22            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  3.89            8.1e+003     0          
     Persistence Time: 907 hr


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