ChemSpider 2D Image | 2-(2,3-Dichlorophenyl)-1-isoindolinone | C14H9Cl2NO

2-(2,3-Dichlorophenyl)-1-isoindolinone

  • Molecular FormulaC14H9Cl2NO
  • Average mass278.133 Da
  • Monoisotopic mass277.006134 Da
  • ChemSpider ID736136

More details:

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

1H-Isoindol-1-one, 2-(2,3-dichlorophenyl)-2,3-dihydro- [ACD/Index Name]
2-(2,3-Dichlorophenyl)-1-isoindolinone [ACD/IUPAC Name]
2-(2,3-Dichlorophényl)-1-isoindolinone [French] [ACD/IUPAC Name]
2-(2,3-Dichlorphenyl)-1-isoindolinon [German] [ACD/IUPAC Name]
2-(2,3-dichlorophenyl)-2,3-dihydro-1H-isoindol-1-one
2-(2,3-Dichloro-phenyl)-2,3-dihydro-isoindol-1-one
2-(2,3-dichlorophenyl)-3H-isoindol-1-one
2-(2,3-dichlorophenyl)isoindolin-1-one
438215-82-8 [RN]
AC1LHR9Q
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41169521 [DBID]
ZINC00373249 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 448.6±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: 225.1±28.7 °C
    Index of Refraction: 1.661
    Molar Refractivity: 71.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1040.99
    ACD/KOC (pH 5.5): 5029.08
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1040.99
    ACD/KOC (pH 7.4): 5029.08
    Polar Surface Area: 20 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 194.2±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-007  (Modified Grain method)
    Subcooled liquid VP: 5.27E-006 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):  10.11
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.674E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -6.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4604
   Biowin2 (Non-Linear Model)     :   0.0927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1171  (months      )
   Biowin4 (Primary Survey Model) :   3.3212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0255
   Biowin6 (MITI Non-Linear Model):   0.0129
 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):  0.000703 Pa (5.27E-006 mm Hg)
  Log Koa (Koawin est  ): 10.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00427 
       Octanol/air (Koa) model:  0.00685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  0.354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4178 E-12 cm3/molecule-sec
      Half-Life =     1.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1375
      Log Koc:  3.138 

 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 = 2.195 (BCF = 156.7)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.937E+005  hours   (8072 days)
    Half-Life from Model Lake : 2.114E+006  hours   (8.807E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0266          27.3         1000       
   Water     9.04            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.5             1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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