ChemSpider 2D Image | 4-Butoxy-N-[4-(2-methyl-2-propanyl)benzyl]benzamide | C22H29NO2

4-Butoxy-N-[4-(2-methyl-2-propanyl)benzyl]benzamide

  • Molecular FormulaC22H29NO2
  • Average mass339.471 Da
  • Monoisotopic mass339.219818 Da
  • ChemSpider ID1422708

More details:

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

4-Butoxy-N-[4-(2-methyl-2-propanyl)benzyl]benzamid [German] [ACD/IUPAC Name]
4-Butoxy-N-[4-(2-methyl-2-propanyl)benzyl]benzamide [ACD/IUPAC Name]
4-Butoxy-N-[4-(2-méthyl-2-propanyl)benzyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-butoxy-N-[[4-(1,1-dimethylethyl)phenyl]methyl]- [ACD/Index Name]
4-butoxy-N-(4-tert-butylbenzyl)benzamide
4-butoxy-N-[(4-tert-butylphenyl)methyl]benzamide
MFCD00373035
N-{[4-(tert-butyl)phenyl]methyl}(4-butoxyphenyl)carboxamide

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

A0504/0023428 [DBID]
ZINC02190178 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 502.1±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.4±28.2 °C
    Index of Refraction: 1.537
    Molar Refractivity: 103.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.39
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 6393.41
    ACD/KOC (pH 5.5): 18438.88
    ACD/LogD (pH 7.4): 5.31
    ACD/BCF (pH 7.4): 6393.41
    ACD/KOC (pH 7.4): 18438.88
    Polar Surface Area: 38 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 330.7±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-010  (Modified Grain method)
    Subcooled liquid VP: 7.21E-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):  0.02575
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -8.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8525
   Biowin2 (Non-Linear Model)     :   0.9626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4229  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7561  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2516
   Biowin6 (MITI Non-Linear Model):   0.0784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2168
 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):  9.61E-006 Pa (7.21E-008 mm Hg)
  Log Koa (Koawin est  ): 14.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.312 
       Octanol/air (Koa) model:  103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5914 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.595E+004
      Log Koc:  4.982 

 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 = 4.209 (BCF = 1.619e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.705E+006  hours   (3.211E+005 days)
    Half-Life from Model Lake : 8.406E+007  hours   (3.502E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.00798         5.39         1000       
   Water     2.41            900          1000       
   Soil      42.9            1.8e+003     1000       
   Sediment  54.6            8.1e+003     0          
     Persistence Time: 3.61e+003 hr

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