ChemSpider 2D Image | 2-Chloro-4-iodo-1-methylbenzene | C7H6ClI

2-Chloro-4-iodo-1-methylbenzene

  • Molecular FormulaC7H6ClI
  • Average mass252.480 Da
  • Monoisotopic mass251.920258 Da
  • ChemSpider ID2080041

More details:

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

281-024-0 [EINECS]
2-Chlor-4-iod-1-methylbenzol [German] [ACD/IUPAC Name]
2-Chloro-4-iodo-1-methylbenzene [ACD/IUPAC Name]
2-Chloro-4-iodo-1-méthylbenzène [French] [ACD/IUPAC Name]
3234854 [Beilstein]
83846-48-4 [RN]
Benzene, 2-chloro-4-iodo-1-methyl- [ACD/Index Name]
IR CG D1 [WLN]
[83846-48-4] [RN]
2-Chloro-4-iodotoluene
More...

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

MFCD00040872 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      23-26-37-60 Alfa Aesar B20974
      36/37/38 Alfa Aesar B20974
      H315-H319-H335 Alfa Aesar B20974
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20974
      Warning Alfa Aesar B20974
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20974
  • Gas Chromatography

    • Retention Index (Kovats):

      1378 (estimated with error: 89) NIST Spectra mainlib_340421

    • Retention Index (Normal Alkane):

      1312 (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: 83846484; 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, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 241.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 99.6±21.8 °C
Index of Refraction: 1.617
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 802.32
ACD/KOC (pH 5.5): 4173.82
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 802.32
ACD/KOC (pH 7.4): 4173.82
Polar Surface Area: 0 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 139.7±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0303  (Modified Grain method)
    Subcooled liquid VP: 0.035 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):  4.401
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-003  atm-m3/mole
   Group Method:   1.54E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.287E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -1.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2590
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1225  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3507
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2243
 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):  4.67 Pa (0.035 mm Hg)
  Log Koa (Koawin est  ): 5.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-007 
       Octanol/air (Koa) model:  1.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-005 
       Mackay model           :  5.14E-005 
       Octanol/air (Koa) model:  1.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2446 E-12 cm3/molecule-sec
      Half-Life =     8.594 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   103.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 2.651 (BCF = 447.8)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.00154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.226  hours
    Half-Life from Model Lake :      157.5  hours   (6.563 days)

 Removal In Wastewater Treatment:
    Total removal:              63.43  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    41.68  percent
    Total to Air:               21.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.1             206          1000       
   Water     8.74            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  4.65            8.1e+003     0          
     Persistence Time: 976 hr

Click to predict properties on the Chemicalize site


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