ChemSpider 2D Image | N-(4-Biphenylyl)-4-[2,4-bis(2-methyl-2-butanyl)phenoxy]butanamide | C32H41NO2

N-(4-Biphenylyl)-4-[2,4-bis(2-methyl-2-butanyl)phenoxy]butanamide

  • Molecular FormulaC32H41NO2
  • Average mass471.673 Da
  • Monoisotopic mass471.313721 Da
  • ChemSpider ID1597467

More details:






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

Butanamide, N-[1,1'-biphenyl]-4-yl-4-[2,4-bis(1,1-dimethylpropyl)phenoxy]- [ACD/Index Name]
N-(4-Biphenylyl)-4-[2,4-bis(2-methyl-2-butanyl)phenoxy]butanamid [German] [ACD/IUPAC Name]
N-(4-Biphenylyl)-4-[2,4-bis(2-methyl-2-butanyl)phenoxy]butanamide [ACD/IUPAC Name]
N-(4-Biphénylyl)-4-[2,4-bis(2-méthyl-2-butanyl)phénoxy]butanamide [French] [ACD/IUPAC Name]
N-(Biphenyl-4-yl)-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
4-[2,4-bis(1,1-dimethylpropyl)phenoxy]-N-(4-phenylphenyl)butanamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 628.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 334.1±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 146.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 9.83
ACD/LogD (pH 5.5): 8.62
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1171233.75
ACD/LogD (pH 7.4): 8.62
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1171244.00
Polar Surface Area: 38 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 455.6±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) =  9.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-014  (Modified Grain method)
    Subcooled liquid VP: 2.74E-011 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):  3.899e-006
       log Kow used: 9.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.305e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.646E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.89  (KowWin est)
  Log Kaw used:  -8.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6253
   Biowin2 (Non-Linear Model)     :   0.4020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6422  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1478  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1141
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4967
 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):  3.65E-009 Pa (2.74E-011 mm Hg)
  Log Koa (Koawin est  ): 18.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  821 
       Octanol/air (Koa) model:  1.1E+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 =  67.1261 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.912 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    :  1.776E+007
      Log Koc:  7.249 

 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 = 0.853 (BCF = 7.125)
       log Kow used: 9.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.992E+007  hours   (1.247E+006 days)
    Half-Life from Model Lake : 3.264E+008  hours   (1.36E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0134          3.82         1000       
   Water     0.721           4.32e+003    1000       
   Soil      41.6            8.64e+003    1000       
   Sediment  57.6            3.89e+004    0          
     Persistence Time: 1.12e+004 hr




                    

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