ChemSpider 2D Image | 4-Butoxy-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide | C21H27NO3

4-Butoxy-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID1662031

More details:

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

4-Butoxy-N-[2-(3,4-dimethylphenoxy)ethyl]benzamid [German] [ACD/IUPAC Name]
4-Butoxy-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide [ACD/IUPAC Name]
4-Butoxy-N-[2-(3,4-diméthylphénoxy)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-butoxy-N-[2-(3,4-dimethylphenoxy)ethyl]- [ACD/Index Name]
MFCD00374531
N-[2-(3,4-dimethylphenoxy)ethyl](4-butoxyphenyl)carboxamide

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

A0527/0024428 [DBID]
BIM-0001311.P001 [DBID]
CBMicro_001337 [DBID]
ZINC02870306 [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: 534.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.1±30.1 °C
    Index of Refraction: 1.542
    Molar Refractivity: 101.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2378.18
    ACD/KOC (pH 5.5): 9084.74
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2378.18
    ACD/KOC (pH 7.4): 9084.74
    Polar Surface Area: 48 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 320.8±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-010  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  0.1185
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -9.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2767
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8468  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6013
   Biowin6 (MITI Non-Linear Model):   0.4556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0547
 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):  4.77E-006 Pa (3.58E-008 mm Hg)
  Log Koa (Koawin est  ): 15.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.628 
       Octanol/air (Koa) model:  495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.9480 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.786E+004
      Log Koc:  4.445 

 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 = 3.601 (BCF = 3987)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.297E+008  hours   (9.571E+006 days)
    Half-Life from Model Lake : 2.506E+009  hours   (1.044E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.000777        2.02         1000       
   Water     5.01            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  37.9            8.1e+003     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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