ChemSpider 2D Image | 3-Iodo-4-nitrotoluene | C7H6INO2

3-Iodo-4-nitrotoluene

  • Molecular FormulaC7H6INO2
  • Average mass263.033 Da
  • Monoisotopic mass262.944305 Da
  • ChemSpider ID2015252

More details:

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

2-Iod-4-methyl-1-nitrobenzol [German] [ACD/IUPAC Name]
2-Iodo-4-methyl-1-nitrobenzene [ACD/IUPAC Name]
2-Iodo-4-méthyl-1-nitrobenzène [French] [ACD/IUPAC Name]
3-Iodo-4-nitrotoluene
52488-29-6 [RN]
Benzene, 2-iodo-4-methyl-1-nitro- [ACD/Index Name]
MFCD01320681 [MDL number]
[52488-29-6] [RN]
157716-52-4 [RN]
'52488-29-6 [EINECS]

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

659320_ALDRICH [DBID]
CCRIS 4693 [DBID]
PubChem Substance ID 24859066 [DBID]
ZINC02379301 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.9±0.1 g/cm3
    Boiling Point: 309.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.9±3.0 kJ/mol
    Flash Point: 141.1±24.6 °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: 3.22
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 145.74
    ACD/KOC (pH 5.5): 1231.12
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 145.74
    ACD/KOC (pH 7.4): 1231.12
    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 =   0.5554 E-12 cm3/molecule-sec
      Half-Life =    19.256 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       2.75            462          1000       
   Water     17              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement