ChemSpider 2D Image | 4-Butoxy-N-[2-(octyloxy)ethyl]benzamide | C21H35NO3

4-Butoxy-N-[2-(octyloxy)ethyl]benzamide

  • Molecular FormulaC21H35NO3
  • Average mass349.508 Da
  • Monoisotopic mass349.261688 Da
  • ChemSpider ID3169555

More details:

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

4-Butoxy-N-[2-(octyloxy)ethyl]benzamid [German] [ACD/IUPAC Name]
4-Butoxy-N-[2-(octyloxy)ethyl]benzamide [ACD/IUPAC Name]
4-Butoxy-N-[2-(octyloxy)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-butoxy-N-[2-(octyloxy)ethyl]- [ACD/Index Name]
(4-butoxyphenyl)-N-(2-octyloxyethyl)carboxamide
4-butoxy-N-(2-octoxyethyl)benzamide
MFCD00372973

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 491.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.2±24.6 °C
    Index of Refraction: 1.492
    Molar Refractivity: 103.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 6.35
    ACD/LogD (pH 5.5): 6.01
    ACD/BCF (pH 5.5): 21819.02
    ACD/KOC (pH 5.5): 44393.98
    ACD/LogD (pH 7.4): 6.01
    ACD/BCF (pH 7.4): 21819.02
    ACD/KOC (pH 7.4): 44393.98
    Polar Surface Area: 48 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 358.2±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 8.32E-008 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):  0.0547
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.996E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -8.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7927
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9025  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1544  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6223
   Biowin6 (MITI Non-Linear Model):   0.5524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6755
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.11E-005 Pa (8.32E-008 mm Hg)
  Log Koa (Koawin est  ): 14.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  65.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8553 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8285
      Log Koc:  3.918 

 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 = 2.860 (BCF = 723.7)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.44E+007  hours   (6.001E+005 days)
    Half-Life from Model Lake : 1.571E+008  hours   (6.547E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.0115          3.38         1000       
   Water     6.59            360          1000       
   Soil      50.6            720          1000       
   Sediment  42.8            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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