ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-3-[(2-ethylbutanoyl)amino]benzamide | C21H24N2O4

N-(1,3-Benzodioxol-5-ylmethyl)-3-[(2-ethylbutanoyl)amino]benzamide

  • Molecular FormulaC21H24N2O4
  • Average mass368.426 Da
  • Monoisotopic mass368.173615 Da
  • ChemSpider ID2235735

More details:

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

Benzamide, N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-ethyl-1-oxobutyl)amino]- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-3-[(2-ethylbutanoyl)amino]benzamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-3-[(2-ethylbutanoyl)amino]benzamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-3-[(2-éthylbutanoyl)amino]benzamide [French] [ACD/IUPAC Name]
825597-18-0 [RN]
MFCD06151221
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylbutanoylamino)benzamide
N-{3-[N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)carbamoyl]phenyl}-2-ethylbutanamide
N-Benzo[1,3]dioxol-5-ylmethyl-3-(2-ethyl-butyrylamino)-benzamide

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

ZINC04814263 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 615.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 326.0±31.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 103.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 212.52
    ACD/KOC (pH 5.5): 1612.73
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 212.52
    ACD/KOC (pH 7.4): 1612.73
    Polar Surface Area: 77 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 301.1±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-013  (Modified Grain method)
    Subcooled liquid VP: 1.27E-010 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):  29.6
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.61 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 :   4.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.437E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -10.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2977
   Biowin2 (Non-Linear Model)     :   0.0241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0418
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7835
 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):  1.69E-008 Pa (1.27E-010 mm Hg)
  Log Koa (Koawin est  ): 13.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  177 
       Octanol/air (Koa) model:  5.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.1596 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.829 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.36
      Log Koc:  1.931 

 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 = 1.292 (BCF = 19.57)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.721E+009  hours   (1.134E+008 days)
    Half-Life from Model Lake : 2.968E+010  hours   (1.237E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.0177          0.661        1000       
   Water     19              900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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