Found 517 results

Search term: MF = 'C_{16}H_{10}Cl_{2}N_{2}O_{3}'
ChemSpider 2D Image | 3,4-Dichloro-N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)benzamide | C16H10Cl2N2O3

3,4-Dichloro-N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)benzamide

  • Molecular FormulaC16H10Cl2N2O3
  • Average mass349.168 Da
  • Monoisotopic mass348.006836 Da
  • ChemSpider ID4463237

More details:

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

3,4-Dichlor-N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)benzamid [German] [ACD/IUPAC Name]
3,4-Dichloro-N-(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)benzamide [ACD/IUPAC Name]
3,4-Dichloro-N-(2-méthyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4-dichloro-N-(2,3-dihydro-2-methyl-1,3-dioxo-1H-isoindol-5-yl)- [ACD/Index Name]
(3,4-dichlorophenyl)-N-(2-methyl-1,3-dioxobenzo[c]azolin-5-yl)carboxamide
3,4-dichloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)benzamide
MFCD07022051

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

A3997/0170346 [DBID]
ZINC04761594 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 456.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.8±28.7 °C
    Index of Refraction: 1.696
    Molar Refractivity: 86.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 138.57
    ACD/KOC (pH 5.5): 1187.48
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 138.54
    ACD/KOC (pH 7.4): 1187.19
    Polar Surface Area: 66 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 68.8±3.0 dyne/cm
    Molar Volume: 225.3±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-013  (Modified Grain method)
    Subcooled liquid VP: 6.85E-011 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):  6.366
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -12.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4266
   Biowin2 (Non-Linear Model)     :   0.0359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9601  (months      )
   Biowin4 (Primary Survey Model) :   3.2187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1380
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1885
 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):  9.13E-009 Pa (6.85E-011 mm Hg)
  Log Koa (Koawin est  ): 16.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  328 
       Octanol/air (Koa) model:  6.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6936 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1280
      Log Koc:  3.107 

 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 = 1.999 (BCF = 99.72)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.921E+011  hours   (1.634E+010 days)
    Half-Life from Model Lake : 4.278E+012  hours   (1.782E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.000311        12.4         1000       
   Water     9.2             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.792           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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