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Search term: MF = 'C_{17}H_{12}Cl_{2}N_{2}O_{4}'

ChemSpider 2D Image | 2-(2,4-dichlorophenoxy)-N-(1,3-dioxoisoindol-2-yl)propanamide | C17H12Cl2N2O4

2-(2,4-dichlorophenoxy)-N-(1,3-dioxoisoindol-2-yl)propanamide

  • Molecular FormulaC17H12Cl2N2O4
  • Average mass379.194 Da
  • Monoisotopic mass378.017426 Da
  • ChemSpider ID2173149

More details:






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

2-(2,4-Dichlorophenoxy)-N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide [French] [ACD/IUPAC Name]
2-(2,4-dichlorophenoxy)-N-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
2-(2,4-dichlorophenoxy)-N-(1,3-dioxoisoindol-2-yl)propanamide
2-(2,4-Dichlorphenoxy)-N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(2,4-dichlorophenoxy)-N-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)- [ACD/Index Name]
2-(2,4-Dichloro-phenoxy)-N-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionamide
2-(2,4-dichlorophenoxy)-N-(1,3-dioxobenzo[c]azolin-2-yl)propanamide
356526-24-4 [RN]
AC1MFR3J
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15538241 [DBID]
TimTec1_002743 [DBID]
ZINC00671433 [DBID]
ZINC00671435 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.668
    Molar Refractivity: 91.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 196.60
    ACD/KOC (pH 5.5): 1525.07
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 188.84
    ACD/KOC (pH 7.4): 1464.86
    Polar Surface Area: 76 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 68.5±5.0 dyne/cm
    Molar Volume: 246.5±5.0 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) =  3.66
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  617.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  267.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.43E-014  (Modified Grain method)
        Subcooled liquid VP: 2.51E-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):  3.11
           log Kow used: 3.66 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  26.181 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.09E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.712E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.66  (KowWin est)
      Log Kaw used:  -12.898  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.558
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3341
       Biowin2 (Non-Linear Model)     :   0.0154
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8899  (months      )
       Biowin4 (Primary Survey Model) :   3.0471  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5741
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7039
     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):  3.35E-009 Pa (2.51E-011 mm Hg)
      Log Koa (Koawin est  ): 16.558
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  896 
           Octanol/air (Koa) model:  8.87E+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 =  32.4883 E-12 cm3/molecule-sec
          Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.951 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    :  1219
          Log Koc:  3.086 
    
     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 = 2.115 (BCF = 130.2)
           log Kow used: 3.66 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  3.69E+011  hours   (1.537E+010 days)
        Half-Life from Model Lake : 4.025E+012  hours   (1.677E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              17.21  percent
        Total biodegradation:        0.22  percent
        Total sludge adsorption:    17.00  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       0.000966        7.9          1000       
       Water     8.96            1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  1.15            1.3e+004     0          
         Persistence Time: 2.85e+003 hr
    
    
    
    
                        

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