ChemSpider 2D Image | 3-[(1Z)-3-Anilino-3-oxo-1-propen-1-yl]-4,6-dichloro-1H-indole-2-carboxylic acid | C18H12Cl2N2O3

3-[(1Z)-3-Anilino-3-oxo-1-propen-1-yl]-4,6-dichloro-1H-indole-2-carboxylic acid

  • Molecular FormulaC18H12Cl2N2O3
  • Average mass375.206 Da
  • Monoisotopic mass374.022491 Da
  • ChemSpider ID8538843

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indole-2-carboxylic acid, 4,6-dichloro-3-[(1Z)-3-oxo-3-(phenylamino)-1-propen-1-yl]- [ACD/Index Name]
3-[(1Z)-3-Anilino-3-oxo-1-propen-1-yl]-4,6-dichlor-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
3-[(1Z)-3-Anilino-3-oxo-1-propen-1-yl]-4,6-dichloro-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
Acide 3-[(1Z)-3-anilino-3-oxo-1-propén-1-yl]-4,6-dichloro-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 701.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 377.8±32.9 °C
Index of Refraction: 1.775
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 20.80
ACD/KOC (pH 5.5): 84.83
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 6.46
Polar Surface Area: 82 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 74.9±3.0 dyne/cm
Molar Volume: 240.2±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-013  (Modified Grain method)
    Subcooled liquid VP: 4.59E-011 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):  0.8975
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40135 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.271E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -16.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7192
   Biowin2 (Non-Linear Model)     :   0.6370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0125  (months      )
   Biowin4 (Primary Survey Model) :   3.1938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1817
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8676
 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):  6.12E-009 Pa (4.59E-011 mm Hg)
  Log Koa (Koawin est  ): 21.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  490 
       Octanol/air (Koa) model:  4.73E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3692 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  75.0292 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.774 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.711 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4358
      Log Koc:  3.639 

 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: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.28E+015  hours   (1.783E+014 days)
    Half-Life from Model Lake : 4.669E+016  hours   (1.945E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       4.19e-008       3.12         1000       
   Water     8.03            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  5.2             1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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