ChemSpider 2D Image | 1-(4-iodobenzoyl)-5-methoxy-2-methyl-3-indoleacetic acid | C19H16INO4

1-(4-iodobenzoyl)-5-methoxy-2-methyl-3-indoleacetic acid

  • Molecular FormulaC19H16INO4
  • Average mass449.239 Da
  • Monoisotopic mass449.012390 Da
  • ChemSpider ID394813

More details:

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

[1-(4-Iodbenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]essigsäure [German] [ACD/IUPAC Name]
[1-(4-Iodobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid [ACD/IUPAC Name]
1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID
1-(4-iodobenzoyl)-5-methoxy-2-methyl-3-indoleacetic acid
1H-Indole-3-acetic acid, 1-(4-iodobenzoyl)-5-methoxy-2-methyl- [ACD/Index Name]
Acide [1-(4-iodobenzoyl)-5-méthoxy-2-méthyl-1H-indol-3-yl]acétique [French] [ACD/IUPAC Name]
[1-(4-iodobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
2-[1-(4-iodobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid
2-{1-[(4-iodophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid
IMM

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

Density: 1.6±0.1 g/cm3
Boiling Point: 525.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 271.8±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 102.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 17.01
ACD/KOC (pH 5.5): 96.23
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.84
Polar Surface Area: 69 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 277.9±7.0 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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-011  (Modified Grain method)
    Subcooled liquid VP: 1.99E-009 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):  0.3287
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12297 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 :   9.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.032E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -12.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0890
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3182  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5883
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0403
 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):  2.65E-007 Pa (1.99E-009 mm Hg)
  Log Koa (Koawin est  ): 17.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.3 
       Octanol/air (Koa) model:  3.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3580 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2323
      Log Koc:  3.366 

 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: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+011  hours   (5.276E+009 days)
    Half-Life from Model Lake : 1.381E+012  hours   (5.756E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       4.42e-005       1.26         1000       
   Water     9.22            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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