ChemSpider 2D Image | 3-Iodo-2-methylbenzoic acid | C8H7IO2

3-Iodo-2-methylbenzoic acid

  • Molecular FormulaC8H7IO2
  • Average mass262.044 Da
  • Monoisotopic mass261.949066 Da
  • ChemSpider ID2016631

More details:

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

3-Iod-2-methylbenzoesäure [German] [ACD/IUPAC Name]
3-Iodo-2-methylbenzoic acid [ACD/IUPAC Name]
Acide 3-iodo-2-méthylbenzoïque [French] [ACD/IUPAC Name]
benzoic acid, 3-iodo-2-methyl- [ACD/Index Name]
[133232-56-1] [RN]
133232-56-1 [RN]
2-Carboxy-6-iodotoluene
2-Carboxy-6-iodotoluene, 3-Iodo-o-toluic acid
2-Carboxy-6-iodotoluene; 3-Iodo-o-toluic acid
2-Methyl-3-Iodobenzoic Acid
More...

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

CCRIS 4693 [DBID]
MFCD00270112 [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: 341.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 160.5±24.6 °C
    Index of Refraction: 1.646
    Molar Refractivity: 50.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 1.85
    ACD/KOC (pH 5.5): 15.74
    ACD/LogD (pH 7.4): 0.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.04
    Polar Surface Area: 37 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 140.3±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000422 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):  34.22
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-008  atm-m3/mole
   Group Method:   1.54E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.376E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -5.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0957
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0084
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4436
 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):  0.0563 Pa (0.000422 mm Hg)
  Log Koa (Koawin est  ): 9.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-005 
       Octanol/air (Koa) model:  0.000385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00192 
       Mackay model           :  0.00425 
       Octanol/air (Koa) model:  0.0299 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2786 E-12 cm3/molecule-sec
      Half-Life =     8.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   100.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.61
      Log Koc:  1.598 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.155E+004  hours   (2564 days)
    Half-Life from Model Lake : 6.715E+005  hours   (2.798E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.48  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.108           201          1000       
   Water     12.4            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.499           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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