ChemSpider 2D Image | N-(4-Hydroxyphenyl)octanamide | C14H21NO2

N-(4-Hydroxyphenyl)octanamide

  • Molecular FormulaC14H21NO2
  • Average mass235.322 Da
  • Monoisotopic mass235.157227 Da
  • ChemSpider ID118112

More details:






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

N-(4-Hydroxyphenyl)octanamid [German] [ACD/IUPAC Name]
N-(4-Hydroxyphenyl)octanamide [ACD/IUPAC Name]
N-(4-Hydroxyphényl)octanamide [French] [ACD/IUPAC Name]
Octanamide, N-(4-hydroxyphenyl)- [ACD/Index Name]
4-Caprylamidophenol
4-Octanylamidophenol
82568-64-7 [RN]
MFCD00442143
para-Caprylamidophenol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 431.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 214.7±24.0 °C
Index of Refraction: 1.551
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 622.67
ACD/KOC (pH 5.5): 3481.12
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 621.23
ACD/KOC (pH 7.4): 3473.10
Polar Surface Area: 49 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 220.0±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-008  (Modified Grain method)
    Subcooled liquid VP: 9.31E-007 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):  51.14
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.986E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -9.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0699
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9796  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5327
   Biowin6 (MITI Non-Linear Model):   0.5457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2742
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000124 Pa (9.31E-007 mm Hg)
  Log Koa (Koawin est  ): 13.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  2.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.466 
       Mackay model           :  0.659 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4714 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2545
      Log Koc:  3.406 

 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 = 1.776 (BCF = 59.65)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.552E+008  hours   (1.063E+007 days)
    Half-Life from Model Lake : 2.784E+009  hours   (1.16E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.00013         9.02         1000       
   Water     16.5            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.419           3.24e+003    0          
     Persistence Time: 779 hr




                    

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