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ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-4-(decyloxy)benzamide | C25H33NO4

N-(1,3-Benzodioxol-5-ylmethyl)-4-(decyloxy)benzamide

  • Molecular FormulaC25H33NO4
  • Average mass411.534 Da
  • Monoisotopic mass411.240967 Da
  • ChemSpider ID2363311

More details:

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

Benzamide, N-(1,3-benzodioxol-5-ylmethyl)-4-(decyloxy)- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-4-(decyloxy)benzamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-4-(decyloxy)benzamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-4-(décyloxy)benzamide [French] [ACD/IUPAC Name]
333395-20-3 [RN]
MFCD01009804
N-(1,3-benzodioxol-5-ylmethyl)-4-decoxybenzamide
N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)(4-decyloxyphenyl)carboxamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(decyloxy)benzamide
N-Benzo[1,3]dioxol-5-ylmethyl-4-decyloxy-benzamide

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

AG-690/11169240 [DBID]
BAS 00480838 [DBID]
ZINC08398015 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 580.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.7±30.1 °C
    Index of Refraction: 1.548
    Molar Refractivity: 118.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 7.76
    ACD/LogD (pH 5.5): 6.88
    ACD/BCF (pH 5.5): 99601.25
    ACD/KOC (pH 5.5): 131624.61
    ACD/LogD (pH 7.4): 6.88
    ACD/BCF (pH 7.4): 99601.25
    ACD/KOC (pH 7.4): 131624.61
    Polar Surface Area: 57 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 374.2±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-012  (Modified Grain method)
    Subcooled liquid VP: 7.97E-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):  0.01636
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037413 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 :   5.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -8.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3074
   Biowin2 (Non-Linear Model)     :   0.0516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7861  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3783
   Biowin6 (MITI Non-Linear Model):   0.0959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9280
 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):  1.06E-007 Pa (7.97E-010 mm Hg)
  Log Koa (Koawin est  ): 14.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.2 
       Octanol/air (Koa) model:  133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.5309 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.803 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5723
      Log Koc:  3.758 

 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 = 2.489 (BCF = 308.3)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.144E+007  hours   (8.933E+005 days)
    Half-Life from Model Lake : 2.339E+008  hours   (9.745E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.011           0.621        1000       
   Water     3.7             900          1000       
   Soil      35              1.8e+003     1000       
   Sediment  61.3            8.1e+003     0          
     Persistence Time: 2.57e+003 hr

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