ChemSpider 2D Image | 5,7-Dichloro-1-methyl-1H-indole-2,3-dione | C9H5Cl2NO2

5,7-Dichloro-1-methyl-1H-indole-2,3-dione

  • Molecular FormulaC9H5Cl2NO2
  • Average mass230.048 Da
  • Monoisotopic mass228.969727 Da
  • ChemSpider ID11881756

More details:

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

1H-Indole-2,3-dione, 5,7-dichloro-1-methyl- [ACD/Index Name]
5,7-Dichlor-1-methyl-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
5,7-Dichloro-1-methyl-1H-indole-2,3-dione [ACD/IUPAC Name]
5,7-Dichloro-1-méthyl-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
106009-19-2 [RN]
5,7-dichloro-1-methyl-2,3-dihydro-1H-indole-2,3-dione
5,7-dichloro-1-methylindole-2,3-dione
5,7-dichloro-1-methylindoline-2,3-dione
AGN-PC-00N0A5
AKOS002336348
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 371.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.2±30.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 52.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.66
    ACD/KOC (pH 5.5): 449.44
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.66
    ACD/KOC (pH 7.4): 449.44
    Polar Surface Area: 37 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 146.5±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-006  (Modified Grain method)
    Subcooled liquid VP: 4.84E-005 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):  1392
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1903.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.372E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -7.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4833
   Biowin2 (Non-Linear Model)     :   0.1683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2234  (months      )
   Biowin4 (Primary Survey Model) :   3.3906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1836
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8068
 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):  0.00645 Pa (4.84E-005 mm Hg)
  Log Koa (Koawin est  ): 9.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000465 
       Octanol/air (Koa) model:  0.000899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  0.0671 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7704 E-12 cm3/molecule-sec
      Half-Life =    13.884 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.508 (BCF = 3.219)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.581E+006  hours   (1.492E+005 days)
    Half-Life from Model Lake : 3.906E+007  hours   (1.628E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00224         333          1000       
   Water     33.1            1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement