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ChemSpider 2D Image | 1-(2,6-Dichlorobenzyl)-1H-indole-2,3-dione | C15H9Cl2NO2

1-(2,6-Dichlorobenzyl)-1H-indole-2,3-dione

  • Molecular FormulaC15H9Cl2NO2
  • Average mass306.143 Da
  • Monoisotopic mass305.001038 Da
  • ChemSpider ID1501777

More details:






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

1-(2,6-Dichlorbenzyl)-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-(2,6-Dichlorobenzyl)-1H-indole-2,3-dione [ACD/IUPAC Name]
1-(2,6-Dichlorobenzyl)-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1-(2,6-Dichlorobenzyl)isatin
1-[(2,6-Dichlorophenyl)methyl]-1H-indole-2,3-dione
1H-Indole-2,3-dione, 1-[(2,6-dichlorophenyl)methyl]- [ACD/Index Name]
T56 BNVVJ B1R BG FG [WLN]
[303997-00-4]
1-(2,6-Dichloro-benzyl)-1H-indole-2,3-dione
1-[(2,6-dichlorophenyl)methyl]benzo[d]azoline-2,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00141590 [DBID]
ZINC02358169 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 468.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 237.0±31.5 °C
Index of Refraction: 1.671
Molar Refractivity: 76.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 646.77
ACD/KOC (pH 5.5): 3577.13
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 646.77
ACD/KOC (pH 7.4): 3577.13
Polar Surface Area: 37 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 204.8±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-009  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  18
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.766E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -9.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4471
   Biowin2 (Non-Linear Model)     :   0.0643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0552  (months      )
   Biowin4 (Primary Survey Model) :   3.2808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0579
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2117
 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):  5.69E-005 Pa (4.27E-007 mm Hg)
  Log Koa (Koawin est  ): 12.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0527 
       Octanol/air (Koa) model:  0.569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.656 
       Mackay model           :  0.808 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3237 E-12 cm3/molecule-sec
      Half-Life =     0.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  264.6
      Log Koc:  2.423 

 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 = 1.823 (BCF = 66.48)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.097E+007  hours   (2.124E+006 days)
    Half-Life from Model Lake :  5.56E+008  hours   (2.317E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.000359        15.7         1000       
   Water     9.7             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr




                    

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