ChemSpider 2D Image | (6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl)acetic acid | C17H11Cl2NO3

(6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl)acetic acid

  • Molecular FormulaC17H11Cl2NO3
  • Average mass348.180 Da
  • Monoisotopic mass347.011597 Da
  • ChemSpider ID7974140

More details:

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

(6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl)acetic acid
[6-Chlor-2-(4-chlorbenzoyl)-1H-indol-3-yl]essigsäure [German] [ACD/IUPAC Name]
[6-Chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl]acetic acid [ACD/IUPAC Name]
1H-Indole-3-acetic acid, 6-chloro-2-(4-chlorobenzoyl)- [ACD/Index Name]
Acide [6-chloro-2-(4-chlorobenzoyl)-1H-indol-3-yl]acétique [French] [ACD/IUPAC Name]
[6-Chloro-2-(4-chloro-benzoyl)-1H-indol-3-yl]-acetic acid
2-[6-CHLORO-2-(4-CHLOROBENZOYL)-1H-INDOL-3-YL]ACETIC ACID
231292-16-3 [RN]
6-CHLORO-2-(4-CHLORO-BENZOYL)-1H-INDOL-3-YL]-ACETIC ACID
6-Chloro-2-(4-chlorobenzoyl)indol-3-acetic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 633.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 337.0±31.5 °C
Index of Refraction: 1.698
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 43.08
ACD/KOC (pH 5.5): 197.66
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.58
Polar Surface Area: 70 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 231.3±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-011  (Modified Grain method)
    Subcooled liquid VP: 8.98E-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):  6.902
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3254 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 :   1.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.713E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -13.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3511
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2838  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0106
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9634
 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 (8.98E-009 mm Hg)
  Log Koa (Koawin est  ): 17.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  3.55E+004 
   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 =  59.0545 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.173 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    :  2806
      Log Koc:  3.448 

 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: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.587E+011  hours   (3.161E+010 days)
    Half-Life from Model Lake : 8.277E+012  hours   (3.449E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       1.52e-006       4.35         1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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