ChemSpider 2D Image | 2-[(2-Chloro-4-iodophenyl)amino]-3,4-difluorobenzoic acid | C13H7ClF2INO2

2-[(2-Chloro-4-iodophenyl)amino]-3,4-difluorobenzoic acid

  • Molecular FormulaC13H7ClF2INO2
  • Average mass409.555 Da
  • Monoisotopic mass408.917786 Da
  • ChemSpider ID8287717

More details:

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

2-[(2-Chlor-4-iodphenyl)amino]-3,4-difluorbenzoesäure [German] [ACD/IUPAC Name]
2-[(2-Chloro-4-iodophenyl)amino]-3,4-difluorobenzoic acid [ACD/IUPAC Name]
3,4-Difluoro-2-((2-chloro-4-iodophenyl)amino)benzoic acid
Acide 2-[(2-chloro-4-iodophényl)amino]-3,4-difluorobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(2-chloro-4-iodophenyl)amino]-3,4-difluoro- [ACD/Index Name]
2-((2-Chloro-4-iodophenyl)amino)-3,4-difluorobenzoic acid
2-(2-chloro-4-iodoanilino)-3,4-difluorobenzoic acid
2-(2-Chloro-4-iodo-phenylamino)-3,4-difluoro-benzo
2-(2-Chloro-4-iodophenylamino)-3,4-difluorobenzoic Acid
2-(2-Chloro-4-iodophenylamino)-3,4-difluorobenzoicAcid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 401.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 196.6±28.7 °C
    Index of Refraction: 1.689
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.74
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 102.77
    ACD/KOC (pH 5.5): 226.97
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 12.73
    ACD/KOC (pH 7.4): 28.11
    Polar Surface Area: 49 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 210.4±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-006 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):  0.00921
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049161 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 :   4.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -9.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.0653
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1816  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8907  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5890
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0556
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 16.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  3.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5980 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1235
      Log Koc:  3.092 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.394E+008  hours   (9.974E+006 days)
    Half-Life from Model Lake : 2.611E+009  hours   (1.088E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       9.95e-006       6.83         1000       
   Water     0.859           4.32e+003    1000       
   Soil      56.2            8.64e+003    1000       
   Sediment  42.9            3.89e+004    0          
     Persistence Time: 1.4e+004 hr

    Click to predict properties on the Chemicalize site


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