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Search term: MF = 'C_{14}H_{15}Cl_{2}NO_{2}'
ChemSpider 2D Image | 5-Chloro-1-(6-chlorohexyl)-1H-indole-2,3-dione | C14H15Cl2NO2

5-Chloro-1-(6-chlorohexyl)-1H-indole-2,3-dione

  • Molecular FormulaC14H15Cl2NO2
  • Average mass300.180 Da
  • Monoisotopic mass299.047974 Da
  • ChemSpider ID1363238

More details:

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

1H-Indole-2,3-dione, 5-chloro-1-(6-chlorohexyl)- [ACD/Index Name]
5-Chlor-1-(6-chlorhexyl)-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
5-Chloro-1-(6-chlorohexyl)-1H-indole-2,3-dione [ACD/IUPAC Name]
5-Chloro-1-(6-chlorohexyl)-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
416899-94-0 [RN]
5-chloro-1-(6-chlorohexyl)indole-2,3-dione
AC1LVYNV
AGN-PC-0K8IX0
AKOS011510986
CTK6H7897
More...

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

AP-132/40862453 [DBID]
ZINC02029021 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 450.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.1±31.5 °C
    Index of Refraction: 1.569
    Molar Refractivity: 75.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 239.88
    ACD/KOC (pH 5.5): 1758.77
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 239.88
    ACD/KOC (pH 7.4): 1758.77
    Polar Surface Area: 37 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 229.5±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-008  (Modified Grain method)
    Subcooled liquid VP: 9.36E-007 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):  9.663
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.075E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -7.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5210
   Biowin2 (Non-Linear Model)     :   0.0808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1018  (months      )
   Biowin4 (Primary Survey Model) :   3.3541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2741
   Biowin6 (MITI Non-Linear Model):   0.0401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2791
 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):  0.000125 Pa (9.36E-007 mm Hg)
  Log Koa (Koawin est  ): 11.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.0526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.465 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  0.808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1042 E-12 cm3/molecule-sec
      Half-Life =     0.816 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.4
      Log Koc:  2.186 

 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 = 2.098 (BCF = 125.2)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.083E+006  hours   (8.679E+004 days)
    Half-Life from Model Lake : 2.272E+007  hours   (9.468E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00493         19.6         1000       
   Water     9.04            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.08            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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