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ChemSpider 2D Image | 1-Chloro-4-iodobenzene | C6H4ClI

1-Chloro-4-iodobenzene

  • Molecular FormulaC6H4ClI
  • Average mass238.453 Da
  • Monoisotopic mass237.904617 Da
  • ChemSpider ID13868660

More details:

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

1-Chlor-4-iodbenzol [German] [ACD/IUPAC Name]
1-Chloro-4-iodobenzene [ACD/IUPAC Name]
1-Chloro-4-iodobenzène [French] [ACD/IUPAC Name]
211-305-5 [EINECS]
637-87-6 [RN]
Benzene, 1-chloro-4-iodo- [ACD/Index Name]
[637-87-6] [RN]
1258618-22-2 [RN]
1-chloro-4-iodo-benzene
1-chloro-4-iodobenzene(rs20002263)
More...

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

MFCD00001053 [DBID]
101605_ALDRICH [DBID]
24911_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC32862 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar A13459
      36/37/38 Alfa Aesar A13459
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13459
      H315-H319-H335 Alfa Aesar A13459
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13459
      Warning Alfa Aesar A13459
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13459
  • Gas Chromatography

    • Retention Index (Kovats):

      1264 (estimated with error: 89) NIST Spectra mainlib_107245, replib_158726, replib_229146, replib_11522

    • Retention Index (Normal Alkane):

      1202.5 (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: 637876; 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
      1202 (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: 637876; 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: 1.9±0.1 g/cm3
Boiling Point: 227.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 108.3±0.0 °C
Index of Refraction: 1.632
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 397.02
ACD/KOC (pH 5.5): 2522.50
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 397.02
ACD/KOC (pH 7.4): 2522.50
Polar Surface Area: 0 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 123.5±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0433  (Modified Grain method)
    MP  (exp database):  57 deg C
    BP  (exp database):  227 deg C
    VP  (exp database):  5.89E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.122 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.43
       log Kow used: 3.80 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  68.8 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.351 mg/L
    Wat Sol (Exper. database match) =  68.80
       Exper. Ref:  SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-004  atm-m3/mole
   Group Method:   1.44E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.805E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -1.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3070
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3422
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  16.3 Pa (0.122 mm Hg)
  Log Koa (Koawin est  ): 5.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  4.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-006 
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  3.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4531 E-12 cm3/molecule-sec
      Half-Life =    23.607 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-005 (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 = 2.230 (BCF = 169.7)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.00144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.204  hours
    Half-Life from Model Lake :      153.5  hours   (6.397 days)

 Removal In Wastewater Treatment:
    Total removal:              48.34  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    18.32  percent
    Total to Air:               29.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.13            567          1000       
   Water     10.3            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  1.52            8.1e+003     0          
     Persistence Time: 842 hr

Click to predict properties on the Chemicalize site


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