ChemSpider 2D Image | Iodoform (JP15/USP) | CHI3

Iodoform (JP15/USP)

  • Molecular FormulaCHI3
  • Average mass393.732 Da
  • Monoisotopic mass393.721191 Da
  • ChemSpider ID6134

More details:






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

75-47-8 [RN]
carbon triiodide
CHI3 [Formula]
Iodform [German] [ACD/IUPAC Name]
Iodoform [ACD/IUPAC Name]
Iodoform [French] [ACD/IUPAC Name]
Iodoform (JP15/USP) [USP]
Iodoformio [Italian]
Jodoform [Czech]
Methane, triiodo- [ACD/Index Name]
More...

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

109452_ALDRICH [DBID]
57980_FLUKA [DBID]
AI3-52396 [DBID]
AIDS017640 [DBID]
AIDS-017640 [DBID]
CCRIS 346 [DBID]
D01910 [DBID]
HSDB 4099 [DBID]
NCGC00091389-01 [DBID]
NCI-C04568 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow solid with a characteristic pungent and Oxford University Chemical Safety Data (No longer updated) More details
      Yellow to greenish-yellow powder or crystalline solid with a pungent, disagreeable odor. [antiseptic for external use] NIOSH PB7000000
    • Stability:

      Stable. Incompatible with strong oxidizing agents, reducing agents. May explode when heated. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 355 mg kg-1, SKN-RAT LD50 1184 mg kg-1, SCU-MUS LD50 630 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22-36/37/38 Alfa Aesar A13664
      26-36/37 Alfa Aesar A13664
      9-26-36/37-60 Alfa Aesar A13664
      H302-H312-H332-H315-H319-H335 Alfa Aesar A13664
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13664
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A13664
      WARNING: Harmful through skin absorbtion or ingestion. Alfa Aesar A13664
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar A13664
      Xn Abblis Chemicals AB1001960
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH PB7000000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH PB7000000
    • Symptoms:

      Irritation eyes, skin; lassitude (weakness, exhaustion), dizziness, nausea, incoordination, central nervous system depression; dyspnea (breathing difficulty); liver, kidney, heart damage; visual distu rbance NIOSH PB7000000
    • Target Organs:

      Eyes, skin, respiratory system, liver, kidneys, heart NIOSH PB7000000
    • Incompatibility:

      Strong oxidizers, lithium, metallic salts (e.g., mercuric oxide, silver nitrate), strong bases, calomel, tannin NIOSH PB7000000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily NIOSH PB7000000
    • Exposure Limits:

      NIOSH REL : TWA 0.6 ppm (10 mg/m 3 ) OSHA PEL ?: none NIOSH PB7000000
  • Gas Chromatography
    • Retention Index (Kovats):

      1173 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 75478; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1196 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 75478; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1221 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 75478; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1243.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 75478; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

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

Density: 3.9±0.1 g/cm3
Boiling Point: 250.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 129.0±13.9 °C
Index of Refraction: 1.851
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 144.46
ACD/KOC (pH 5.5): 1223.37
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 144.46
ACD/KOC (pH 7.4): 1223.37
Polar Surface Area: 0 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 101.9±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0237  (Modified Grain method)
    MP  (exp database):  119 deg C
    BP  (exp database):  218 deg C
    Subcooled liquid VP: 0.203 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):  8.583
       log Kow used: 3.03 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  100 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.31 mg/L
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.431E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -2.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5601
   Biowin2 (Non-Linear Model)     :   0.0703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5099
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6702
 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):  27.1 Pa (0.203 mm Hg)
  Log Koa (Koawin est  ): 5.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  2.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-006 
       Mackay model           :  8.87E-006 
       Octanol/air (Koa) model:  1.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2888 E-12 cm3/molecule-sec
      Half-Life =    37.033 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.722E-008  L/mol-sec
  Kb Half-Life at pH 8: 1.276E+006  years  
  Kb Half-Life at pH 7: 1.276E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.636 (BCF = 43.28)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.99  hours   (1.666 days)
    Half-Life from Model Lake :      602.6  hours   (25.11 days)

 Removal In Wastewater Treatment:
    Total removal:               7.47  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.77  percent
    Total to Air:                1.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.45            889          1000       
   Water     17.7            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.431           8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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