ChemSpider 2D Image | 5,6-Dichloro-2-(2-hydroxy-phenyl)-isoindole-1,3-dione | C14H7Cl2NO3

5,6-Dichloro-2-(2-hydroxy-phenyl)-isoindole-1,3-dione

  • Molecular FormulaC14H7Cl2NO3
  • Average mass308.116 Da
  • Monoisotopic mass306.980286 Da
  • ChemSpider ID653200

More details:

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

1H-Isoindole-1,3(2H)-dione, 5,6-dichloro-2-(2-hydroxyphenyl)- [ACD/Index Name]
5,6-Dichlor-2-(2-hydroxyphenyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
5,6-Dichloro-2-(2-hydroxyphenyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
5,6-Dichloro-2-(2-hydroxyphényl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
5,6-Dichloro-2-(2-hydroxy-phenyl)-isoindole-1,3-dione
331420-73-6 [RN]
5,6-dichloro-2-(2-hydroxyphenyl)isoindole-1,3-dione

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

BAS 00391122 [DBID]
ZINC00191316 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 510.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 262.5±32.9 °C
    Index of Refraction: 1.708
    Molar Refractivity: 73.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.73
    ACD/KOC (pH 5.5): 561.98
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.69
    ACD/KOC (pH 7.4): 550.00
    Polar Surface Area: 58 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 72.9±3.0 dyne/cm
    Molar Volume: 189.1±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.24E-009 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):  45.75
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0934 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.039E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -9.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3518
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1614  (months      )
   Biowin4 (Primary Survey Model) :   3.1122  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0786
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4603
 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):  1.65E-007 Pa (1.24E-009 mm Hg)
  Log Koa (Koawin est  ): 12.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.1 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7280 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.7
      Log Koc:  2.499 

 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 = 1.447 (BCF = 27.99)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.414E+008  hours   (1.423E+007 days)
    Half-Life from Model Lake : 3.725E+009  hours   (1.552E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.0153          14.5         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.189           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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