ChemSpider 2D Image | 2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]propanoic acid | C20H18ClNO4

2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]propanoic acid

  • Molecular FormulaC20H18ClNO4
  • Average mass371.814 Da
  • Monoisotopic mass371.092438 Da
  • ChemSpider ID144528

More details:






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

1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-α,2-dimethyl- [ACD/Index Name]
2-[1-(4-Chlorbenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]propansäure [German] [ACD/IUPAC Name]
2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]propanoic acid [ACD/IUPAC Name]
Acide 2-[1-(4-chlorobenzoyl)-5-méthoxy-2-méthyl-1H-indol-3-yl]propanoïque [French] [ACD/IUPAC Name]
1601-22-5 [RN]

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

L 583916 [DBID]
L-583916 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 503.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 258.5±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 99.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 88.77
ACD/KOC (pH 5.5): 425.63
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 6.74
Polar Surface Area: 69 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 284.8±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-011  (Modified Grain method)
    Subcooled liquid VP: 8.99E-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):  1.225
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41109 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 :   4.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.840E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -11.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7021
   Biowin2 (Non-Linear Model)     :   0.4400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0786
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4817
 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):  1.2E-006 Pa (8.99E-009 mm Hg)
  Log Koa (Koawin est  ): 16.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5 
       Octanol/air (Koa) model:  6.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.3583 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3921
      Log Koc:  3.593 

 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: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.714E+010  hours   (1.131E+009 days)
    Half-Life from Model Lake : 2.961E+011  hours   (1.234E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       4.03e-005       1.26         1000       
   Water     9.6             900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.89            8.1e+003     0          
     Persistence Time: 2.04e+003 hr




                    

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