ChemSpider 2D Image | 2-Iodo-4-nitrotoluene | C7H6INO2

2-Iodo-4-nitrotoluene

  • Molecular FormulaC7H6INO2
  • Average mass263.033 Da
  • Monoisotopic mass262.944305 Da
  • ChemSpider ID74170

More details:

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

2-Iod-1-methyl-4-nitrobenzol [German] [ACD/IUPAC Name]
2-Iodo-1-methyl-4-nitrobenzene [ACD/IUPAC Name]
2-Iodo-1-méthyl-4-nitrobenzène [French] [ACD/IUPAC Name]
2-iodo-1-methyl-4-nitrobenzene|2-IODO-4-NITROTOLUENE
2-Iodo-4-nitrotoluene
7745-92-8 [RN]
Benzene, 2-iodo-1-methyl-4-nitro- [ACD/Index Name]
[7745-92-8] [RN]
231-808-3 [EINECS]
2-Iodo-1-methyl-4-nitro-benzene
More...

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

MFCD00024329 [DBID]
CCRIS 4693 [DBID]
NSC310164 [DBID]
ZINC01569109 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      solid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable, but light sensitive. Combustible. Incompatible with strong oxidizing agents,strong acids. OU Chemical Safety Data (No longer updated) More details

    • Safety:

      26-37 Alfa Aesar B21491
      36/37/38 Alfa Aesar B21491
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21491
      H315-H319-H335 Alfa Aesar B21491
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21491
      Safety glasses. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B21491
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B21491
  • Gas Chromatography

    • Retention Index (Kovats):

      1593 (estimated with error: 89) NIST Spectra mainlib_135031

    • Retention Index (Normal Alkane):

      1565.9 (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: 7745928; 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: 309.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 141.0±22.3 °C
Index of Refraction: 1.644
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.38
ACD/KOC (pH 5.5): 1324.32
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.38
ACD/KOC (pH 7.4): 1324.32
Polar Surface Area: 46 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 139.6±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000666  (Modified Grain method)
    Subcooled liquid VP: 0.00233 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):  7.954
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-006  atm-m3/mole
   Group Method:   1.51E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.898E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -3.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3867
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1643  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5759
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0360
 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):  0.311 Pa (0.00233 mm Hg)
  Log Koa (Koawin est  ): 7.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-006 
       Octanol/air (Koa) model:  3.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000349 
       Mackay model           :  0.000772 
       Octanol/air (Koa) model:  0.000299 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3461 E-12 cm3/molecule-sec
      Half-Life =    30.900 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00056 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 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 = 2.014 (BCF = 103.4)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      64.54  hours   (2.689 days)
    Half-Life from Model Lake :      840.1  hours   (35 days)

 Removal In Wastewater Treatment:
    Total removal:              14.41  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.49  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.88            742          1000       
   Water     17              900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

Click to predict properties on the Chemicalize site


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