ChemSpider 2D Image | MFCD00020147 | C18H29NO2

MFCD00020147

  • Molecular FormulaC18H29NO2
  • Average mass291.428 Da
  • Monoisotopic mass291.219818 Da
  • ChemSpider ID60264

More details:

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

103-98-0 [RN]
203-164-3 [EINECS]
4'-Hydroxydodecananilide
Dodecanamide, N-(4-hydroxyphenyl)- [ACD/Index Name]
MFCD00020147
N-(4-Hydroxyphenyl)dodecanamid [German] [ACD/IUPAC Name]
N-(4-Hydroxyphenyl)dodecanamide [ACD/IUPAC Name]
N-(4-Hydroxyphényl)dodécanamide [French] [ACD/IUPAC Name]
N-Lauroyl-4-aminophenol
Dodecanamide, N- (4-hydroxyphenyl)-
More...

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

NSC 166353 [DBID]
NSC166353 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 475.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 241.3±24.0 °C
Index of Refraction: 1.533
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 10992.94
ACD/KOC (pH 5.5): 27177.34
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 10967.33
ACD/KOC (pH 7.4): 27114.04
Polar Surface Area: 49 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 286.0±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-010  (Modified Grain method)
    Subcooled liquid VP: 5.34E-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):  0.5195
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.894E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0432
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9415  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5634
   Biowin6 (MITI Non-Linear Model):   0.5699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1702
 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):  7.12E-006 Pa (5.34E-008 mm Hg)
  Log Koa (Koawin est  ): 14.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.421 
       Octanol/air (Koa) model:  83.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1236 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.945E+004
      Log Koc:  4.469 

 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 = 2.288 (BCF = 194.2)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.17E+007  hours   (3.821E+006 days)
    Half-Life from Model Lake :     1E+009  hours   (4.168E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.00344         7.52         1000       
   Water     11.6            360          1000       
   Soil      68.9            720          1000       
   Sediment  19.5            3.24e+003    0          
     Persistence Time: 950 hr

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