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Search term: MF = 'C_{9}H_{9}IO_{2}'
ChemSpider 2D Image | 2-Iodo-3,4-dimethylbenzoic acid | C9H9IO2

2-Iodo-3,4-dimethylbenzoic acid

  • Molecular FormulaC9H9IO2
  • Average mass276.071 Da
  • Monoisotopic mass275.964722 Da
  • ChemSpider ID9371704

More details:

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

129833-31-4 [RN]
2-Iod-3,4-dimethylbenzoesäure [German] [ACD/IUPAC Name]
2-Iodo-3,4-dimethylbenzoic acid [ACD/IUPAC Name]
Acide 2-iodo-3,4-diméthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-iodo-3,4-dimethyl- [ACD/Index Name]
(2E)-3-[(4-Methylphenyl)sulfonyl]-2-propenenitrile
[129833-31-4] [RN]
2-Iodo-3,4-dimethylbenzoicacid
3,4-Dimethyl-2-iodobenzoic acid
BAY 11-7082
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 350.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 165.6±24.6 °C
Index of Refraction: 1.630
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 7.75
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.25
Polar Surface Area: 37 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 156.6±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000216 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):  9.714
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.292 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 :   3.06E-008  atm-m3/mole
   Group Method:   1.65E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -5.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1437
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1930  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0169
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1673
 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):  0.0288 Pa (0.000216 mm Hg)
  Log Koa (Koawin est  ): 9.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  0.00121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00375 
       Mackay model           :  0.00826 
       Octanol/air (Koa) model:  0.0883 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3154 E-12 cm3/molecule-sec
      Half-Life =     4.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.49
      Log Koc:  1.816 

 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: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.896E+004  hours   (2457 days)
    Half-Life from Model Lake : 6.433E+005  hours   (2.681E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.111           111          1000       
   Water     11.6            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  1.67            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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