ChemSpider 2D Image | N-(4-{2,4-Bis[(2-methyl-2-butanyl)oxy]phenyl}butyl)-2-ethoxybenzamide | C29H43NO4

N-(4-{2,4-Bis[(2-methyl-2-butanyl)oxy]phenyl}butyl)-2-ethoxybenzamide

  • Molecular FormulaC29H43NO4
  • Average mass469.656 Da
  • Monoisotopic mass469.319214 Da
  • ChemSpider ID3812312

More details:

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

Benzamide, N-[4-[2,4-bis(1,1-dimethylpropoxy)phenyl]butyl]-2-ethoxy- [ACD/Index Name]
N-(4-{2,4-Bis[(2-methyl-2-butanyl)oxy]phenyl}butyl)-2-ethoxybenzamid [German] [ACD/IUPAC Name]
N-(4-{2,4-Bis[(2-methyl-2-butanyl)oxy]phenyl}butyl)-2-ethoxybenzamide [ACD/IUPAC Name]
N-(4-{2,4-Bis[(2-méthyl-2-butanyl)oxy]phényl}butyl)-2-éthoxybenzamide [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 603.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 318.8±31.5 °C
Index of Refraction: 1.519
Molar Refractivity: 139.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 6.88
ACD/BCF (pH 5.5): 99974.64
ACD/KOC (pH 5.5): 131977.56
ACD/LogD (pH 7.4): 6.88
ACD/BCF (pH 7.4): 99974.64
ACD/KOC (pH 7.4): 131977.56
Polar Surface Area: 57 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 460.7±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) =  8.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-012  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  3.248e-005
       log Kow used: 8.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3898e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.83  (KowWin est)
  Log Kaw used:  -10.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8166
   Biowin2 (Non-Linear Model)     :   0.9482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4336  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2315  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4636
   Biowin6 (MITI Non-Linear Model):   0.1243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0571
 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):  3.88E-008 Pa (2.91E-010 mm Hg)
  Log Koa (Koawin est  ): 18.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.3 
       Octanol/air (Koa) model:  1.67E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.1350 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.763E+006
      Log Koc:  6.575 

 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 = 2.309 (BCF = 203.7)
       log Kow used: 8.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.222E+008  hours   (2.176E+007 days)
    Half-Life from Model Lake : 5.696E+009  hours   (2.373E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00331         1.12         1000       
   Water     0.697           4.32e+003    1000       
   Soil      43.7            8.64e+003    1000       
   Sediment  55.6            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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