ChemSpider 2D Image | N-(4-Butylphenyl)-4-(4-methylphenoxy)butanamide | C21H27NO2

N-(4-Butylphenyl)-4-(4-methylphenoxy)butanamide

  • Molecular FormulaC21H27NO2
  • Average mass325.445 Da
  • Monoisotopic mass325.204193 Da
  • ChemSpider ID1274767

More details:

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

Butanamide, N-(4-butylphenyl)-4-(4-methylphenoxy)- [ACD/Index Name]
N-(4-Butylphenyl)-4-(4-methylphenoxy)butanamid [German] [ACD/IUPAC Name]
N-(4-Butylphenyl)-4-(4-methylphenoxy)butanamide [ACD/IUPAC Name]
N-(4-Butylphényl)-4-(4-méthylphénoxy)butanamide [French] [ACD/IUPAC Name]
432531-56-1 [RN]

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

ZINC01773324 [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: 523.1±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.1±28.2 °C
Index of Refraction: 1.565
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3908.91
ACD/KOC (pH 5.5): 12965.35
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3909.00
ACD/KOC (pH 7.4): 12965.65
Polar Surface Area: 38 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 306.0±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) =  5.89

 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):  9.02E-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):  0.08093
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.773E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -8.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1524
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7927  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3648
   Biowin6 (MITI Non-Linear Model):   0.2058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0781
 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  ): 14.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.312 
       Octanol/air (Koa) model:  34.8 
   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 =  66.1206 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.941 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    :  3.951E+004
      Log Koc:  4.597 

 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 = 3.836 (BCF = 6858)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.882E+006  hours   (3.284E+005 days)
    Half-Life from Model Lake : 8.599E+007  hours   (3.583E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.00856         3.88         1000       
   Water     3.76            900          1000       
   Soil      49.1            1.8e+003     1000       
   Sediment  47.1            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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