ChemSpider 2D Image | 4,5,6,7-Tetrachloro-1H-indene-1,3(2H)-dione | C9H2Cl4O2

4,5,6,7-Tetrachloro-1H-indene-1,3(2H)-dione

  • Molecular FormulaC9H2Cl4O2
  • Average mass283.923 Da
  • Monoisotopic mass281.880890 Da
  • ChemSpider ID2011008

More details:






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

4,5,6,7-Tetrachloro-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
1H-Indene-1,3(2H)-dione, 4,5,6,7-tetrachloro- [ACD/Index Name]
30675-13-9 [RN]
4,5,6,7-Tetrachlor-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
4,5,6,7-Tetrachloro-1,3-indandione
4,5,6,7-Tétrachloro-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
CID 2729042
compound 6 [PMID: 17948018]
MFCD00239209 [MDL number]
TCID
More...

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

CCRIS 4693 [DBID]
Maybridge1_006552 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2333
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2333
      Harmful/Keep Cold SynQuest 2718-5-01
      IRRITANT Matrix Scientific 084088
      Irritant SynQuest 2718-5-01
      no pictogram Axon Medchem 2333
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2333
      Warning Axon Medchem 2333
    • Bio Activity:

      Deubiquitinating Enzymes Tocris Bioscience 5179
      Enzymes Tocris Bioscience 5179
      Proteases Tocris Bioscience 5179
      Selective ubiquitin C-terminal hydrolase-L3 (UCH-L3) inhibitor Tocris Bioscience 5179
      Selective ubiquitin C-terminal hydrolase-L3 (UCH-L3) inhibitor (IC50 = 0.6 ?M). Exhibits >100-fold selectivity for UCH-L3 over UCH-L1. Diminishes glycine transporter GlyT2 ubiquitination in brain stem and spinal cord primary neurons. Tocris Bioscience 5179
      Selective ubiquitin C-terminal hydrolase-L3 (UCH-L3) inhibitor (IC50 = 0.6 ?M). Exhibits >100-fold selectivity for UCH-L3 over UCH-L1. Diminishes glycine transporter GlyT2 ubiquitination in brain stem and spinal cord primary neurons. Tocris Bioscience 5179
      Selective ubiquitin C-terminal hydrolase-L3 (UCH-L3) inhibitor (IC50 = 0.6 muM). Exhibits >100-fold selectivity for UCH-L3 over UCH-L1. Diminishes glycine transporter GlyT2 ubiquitination in brain stem and spinal cord primary neurons. Tocris Bioscience 5179

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

Density: 1.8±0.1 g/cm3
Boiling Point: 448.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 188.8±29.3 °C
Index of Refraction: 1.652
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 988.14
ACD/KOC (pH 5.5): 4843.94
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 933.22
ACD/KOC (pH 7.4): 4574.70
Polar Surface Area: 34 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 159.3±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-006  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  21.85
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.583E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -7.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1036
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7004  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7323  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1474
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6768
 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):  0.00697 Pa (5.23E-005 mm Hg)
  Log Koa (Koawin est  ): 10.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00043 
       Octanol/air (Koa) model:  0.00718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3678 E-12 cm3/molecule-sec
      Half-Life =    29.077 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.38
      Log Koc:  1.822 

 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 = 1.023 (BCF = 10.55)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.511E+005  hours   (2.296E+004 days)
    Half-Life from Model Lake : 6.013E+006  hours   (2.505E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00339         698          1000       
   Water     5.29            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.359           3.89e+004    0          
     Persistence Time: 7.27e+003 hr




                    

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