ChemSpider 2D Image | 4-Iodoaniline | C6H6IN

4-Iodoaniline

  • Molecular FormulaC6H6IN
  • Average mass219.023 Da
  • Monoisotopic mass218.954483 Da
  • ChemSpider ID10431

More details:



Featured data source



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

4-Iodanilin [German] [ACD/IUPAC Name]
4-Iodoaniline [ACD/IUPAC Name]
4-Iodoaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-iodo- [ACD/Index Name]
(4-iodophenyl)amine
[540-37-4]
208-743-4 [EINECS]
4- Iodoaniline
4229-44-1 [RN]
4-Aminoiodobenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

129364_ALDRICH [DBID]
57700_FLUKA [DBID]
MFCD00007848 [DBID]
NSC 9246 [DBID]
NSC9246 [DBID]
ZINC00013615 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Gray Powder Novochemy [NC-19047]
      gray powder Novochemy [NC-19400]
      Not Available Novochemy [NC-19047] , [NC-19400]
      off-white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Substances to be avoided include acids, acid chlorides, acid anhydrides, chloroformates,strong oxidizing agents. May discolour on exposure to light. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 523 mg kg-1, ORL-BWD LD50 100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-19047] , [NC-19400]
      20/21/22-36/37/38 Alfa Aesar B21936
      20/21/36/37/39 Novochemy [NC-19047] , [NC-19400]
      26-36/37 Alfa Aesar B21936
      36/37/38 Novochemy [NC-19047] , [NC-19400]
      GHS07 Biosynth Q-103463
      GHS07; GHS09 Novochemy [NC-19047] , [NC-19400]
      H302; H315; H319; H335 Biosynth Q-103463
      H302-H312-H332-H315-H319-H335 Alfa Aesar B21936
      H332; H403 Novochemy [NC-19047] , [NC-19400]
      Harmful/Irritant/Light Sensitive/Keep Cold SynQuest 3630-H-X0, 59920
      IRRITANT, LIGHT SENSITIVE, TOXIC Matrix Scientific 004329
      P261; P305+P351+P338 Biosynth Q-103463
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21936
      P309+P311; P211; P242 Novochemy [NC-19047] , [NC-19400]
      R52/53 Novochemy [NC-19047] , [NC-19400]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B21936
      Warning Biosynth Q-103463
      Warning Novochemy [NC-19047] , [NC-19400]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B21936
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar B21936
      Xn Abblis Chemicals AB1002248
  • Gas Chromatography
    • Retention Index (Kovats):

      1396 (estimated with error: 89) NIST Spectra mainlib_229524, replib_372295, replib_185777
      1411 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 540374; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100.) NIST Spectra nist ri

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

Density: 1.9±0.1 g/cm3
Boiling Point: 268.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 116.3±22.6 °C
Index of Refraction: 1.688
Molar Refractivity: 43.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.32
ACD/KOC (pH 5.5): 496.56
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.15
ACD/KOC (pH 7.4): 506.53
Polar Surface Area: 26 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 113.8±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) =  2.24
    Log Kow (Exper. database match) =  2.34
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00544  (Modified Grain method)
    MP  (exp database):  67.5 deg C
    Subcooled liquid VP: 0.0136 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):  349.6
       log Kow used: 2.34 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1082.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-007  atm-m3/mole
   Group Method:   6.89E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.485E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (exp database)
  Log Kaw used:  -4.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3491
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4483
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  1.81 Pa (0.0136 mm Hg)
  Log Koa (Koawin est  ): 7.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  2.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-005 
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.000238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5582 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.53
      Log Koc:  1.861 

 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 = 1.102 (BCF = 12.64)
       log Kow used: 2.34 (expkow database)

 Volatilization from Water:
    Henry LC:  6.89E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1259  hours   (52.46 days)
    Half-Life from Model Lake : 1.386E+004  hours   (577.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.75  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.61  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.346           7.22         1000       
   Water     25              900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 912 hr




                    

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