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

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

  • Molecular FormulaC29H43NO4
  • Average mass469.656 Da
  • Monoisotopic mass469.319214 Da
  • ChemSpider ID2888453

More details:

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

Benzeneacetamide, N-[4-[2,4-bis(1,1-dimethylpropoxy)phenyl]butyl]-4-methoxy- [ACD/Index Name]
N-(4-{2,4-Bis[(2-methyl-2-butanyl)oxy]phenyl}butyl)-2-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{2,4-Bis[(2-methyl-2-butanyl)oxy]phenyl}butyl)-2-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
N-(4-{2,4-Bis[(2-méthyl-2-butanyl)oxy]phényl}butyl)-2-(4-méthoxyphényl)acétamide [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: 626.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.7±31.5 °C
Index of Refraction: 1.520
Molar Refractivity: 139.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 6.50
ACD/BCF (pH 5.5): 51353.25
ACD/KOC (pH 5.5): 81923.10
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 51353.31
ACD/KOC (pH 7.4): 81923.19
Polar Surface Area: 57 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 459.1±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) =  8.14

 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):  0.0001245
       log Kow used: 8.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.361E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.14  (KowWin est)
  Log Kaw used:  -10.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8713
   Biowin2 (Non-Linear Model)     :   0.9702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3588  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1630  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3585
   Biowin6 (MITI Non-Linear Model):   0.0754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2048
 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  ): 18.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.3 
       Octanol/air (Koa) model:  1.11E+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 = 224.4917 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 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    :  8.839E+006
      Log Koc:  6.946 

 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 = 3.245 (BCF = 1760)
       log Kow used: 8.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.696E+009  hours   (7.068E+007 days)
    Half-Life from Model Lake : 1.851E+010  hours   (7.711E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00202         1.14         1000       
   Water     0.657           4.32e+003    1000       
   Soil      47.3            8.64e+003    1000       
   Sediment  52              3.89e+004    0          
     Persistence Time: 1.29e+004 hr

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