Found 433 results

Search term: MF = 'C_{17}H_{12}Cl_{2}N_{2}O_{4}'
ChemSpider 2D Image | 3-{[(2,4-Dichlorophenoxy)acetyl]amino}-1-benzofuran-2-carboxamide | C17H12Cl2N2O4

3-{[(2,4-Dichlorophenoxy)acetyl]amino}-1-benzofuran-2-carboxamide

  • Molecular FormulaC17H12Cl2N2O4
  • Average mass379.194 Da
  • Monoisotopic mass378.017426 Da
  • ChemSpider ID3552023

More details:

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

2-Benzofurancarboxamide, 3-[[2-(2,4-dichlorophenoxy)acetyl]amino]- [ACD/Index Name]
3-{[(2,4-Dichlorophenoxy)acetyl]amino}-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
3-{[(2,4-Dichlorphenoxy)acetyl]amino}-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
3-{[2-(2,4-Dichlorophénoxy)acétyl]amino}-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
3-(2-(2,4-dichlorophenoxy)acetamido)benzofuran-2-carboxamide
3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-1-benzofuran-2-carboxamide
3-[2-(2,4-dichlorophenoxy)acetamido]-1-benzofuran-2-carboxamide
477295-09-3 [RN]

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

ZINC04135103 [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: 644.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.5±31.5 °C
    Index of Refraction: 1.689
    Molar Refractivity: 95.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 383.00
    ACD/KOC (pH 5.5): 2458.44
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 382.98
    ACD/KOC (pH 7.4): 2458.27
    Polar Surface Area: 95 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 63.5±3.0 dyne/cm
    Molar Volume: 250.4±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-013  (Modified Grain method)
    Subcooled liquid VP: 6.65E-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):  8.225
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -12.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7544
   Biowin2 (Non-Linear Model)     :   0.7728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7814  (months      )
   Biowin4 (Primary Survey Model) :   3.4579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1518
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5682
 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):  8.87E-009 Pa (6.65E-011 mm Hg)
  Log Koa (Koawin est  ): 15.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  338 
       Octanol/air (Koa) model:  1.32E+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 =  50.3059 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.551 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    :  2.111E+004
      Log Koc:  4.324 

 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 = 1.734 (BCF = 54.16)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.73E+011  hours   (7.209E+009 days)
    Half-Life from Model Lake : 1.887E+012  hours   (7.864E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.000774        5.1          1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.371           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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