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ChemSpider 2D Image | DA3440000 | C7H7I

DA3440000

  • Molecular FormulaC7H7I
  • Average mass218.035 Da
  • Monoisotopic mass217.959229 Da
  • ChemSpider ID11765

More details:






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

1-Iod-3-methylbenzol [German] [ACD/IUPAC Name]
1-Iodo-3-methylbenzene
1-Iodo-3-méthylbenzène [French] [ACD/IUPAC Name]
210-918-5 [EINECS]
2H574IR35G
3-Iodotoluene
625-95-6 [RN]
Benzene, 1-iodo-3-methyl- [ACD/Index Name]
DA3440000
m-Iodotoluene
More...

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

MFCD00001050 [DBID]
130737_ALDRICH [DBID]
AI3-22030 [DBID]
BRN 1903634 [DBID]
NSC 32861 [DBID]
NSC 3775 [DBID]
NSC32861 [DBID]
NSC3775 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A10999
      36/37/38 Alfa Aesar A10999
      H315-H319-H335 Alfa Aesar A10999
      IRRITANT Matrix Scientific 006422
      Irritant/Light Sensitive/Keep Cold SynQuest 1600-H-X3, 64556
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10999
      Warning Alfa Aesar A10999
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10999
  • Gas Chromatography
    • Retention Index (Kovats):

      1198 (estimated with error: 45) NIST Spectra mainlib_107309, replib_133380, replib_228798
    • Retention Index (Normal Alkane):

      1143 (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: 200 C; End time: 60 min; Start time: 4 min; CAS no: 625956; Active phase: SE-30; Carrier gas: Helium; Substrate: Supelcoport; Data type: Normal alkane RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L., Radioimpurity identification by retention index in tritium labeling, J. Radioanal. Nucl. Chem., 123(2), 1988, 411-420.) NIST Spectra nist ri
      1148 (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: 200 C; End time: 60 min; Start time: 4 min; CAS no: 625956; Active phase: SE-30; Carrier gas: Helium; Substrate: Supelcoport; Data type: Normal alkane RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L., Radioimpurity identification by retention index in tritium labeling, J. Radioanal. Nucl. Chem., 123(2), 1988, 411-420.) NIST Spectra nist ri
      1155.1 (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: 625956; 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
    • Retention Index (Linear):

      1121.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 625956; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1148 (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: 625956; 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.) NIST Spectra nist ri
      1674 (Program type: Ramp; Column cl... (show more) ass: Standard 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: 625956; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Supelcoport; 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.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 213.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 82.2±0.0 °C
Index of Refraction: 1.605
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.30
ACD/KOC (pH 5.5): 1627.77
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 215.30
ACD/KOC (pH 7.4): 1627.77
Polar Surface Area: 0 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 127.8±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.187  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -27.2 deg C
    BP  (exp database):  213 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  24.04
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-003  atm-m3/mole
   Group Method:   1.81E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.232E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -1.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0602
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2462
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  23.1 Pa (0.173 mm Hg)
  Log Koa (Koawin est  ): 4.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-007 
       Octanol/air (Koa) model:  2.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-006 
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  1.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4921 E-12 cm3/molecule-sec
      Half-Life =     3.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.55E-006 (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 = 2.155 (BCF = 142.8)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.984  hours
    Half-Life from Model Lake :      145.5  hours   (6.061 days)

 Removal In Wastewater Treatment:
    Total removal:              50.80  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    15.23  percent
    Total to Air:               35.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.18            73.5         1000       
   Water     11.4            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 749 hr




                    

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