ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide | C19H16ClNO4

N-(1,3-Benzodioxol-5-ylmethyl)-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID2262432

More details:

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

3-Benzofuranacetamide, N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-6-methyl- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-(5-chlor-6-methyl-1-benzofuran-3-yl)acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-2-(5-chloro-6-méthyl-1-benzofuran-3-yl)acétamide [French] [ACD/IUPAC Name]
882575-28-2 [RN]
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide

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

ZINC04858611 [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: 588.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 309.9±30.1 °C
    Index of Refraction: 1.642
    Molar Refractivity: 94.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 412.83
    ACD/KOC (pH 5.5): 2594.03
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 412.83
    ACD/KOC (pH 7.4): 2594.04
    Polar Surface Area: 61 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 261.7±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-011  (Modified Grain method)
    Subcooled liquid VP: 6.46E-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):  11.71
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.201 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.914E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -10.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0196
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9806  (months      )
   Biowin4 (Primary Survey Model) :   3.2151  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1184
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7430
 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):  8.61E-007 Pa (6.46E-009 mm Hg)
  Log Koa (Koawin est  ): 13.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48 
       Octanol/air (Koa) model:  3.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 336.5576 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.882 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2370
      Log Koc:  3.375 

 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 = 1.713 (BCF = 51.65)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.653E+008  hours   (1.939E+007 days)
    Half-Life from Model Lake : 5.076E+009  hours   (2.115E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.00213         0.602        1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.369           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement