ChemSpider 2D Image | N-(1-Hydroxypropyl)tetradecanamide | C17H35NO2

N-(1-Hydroxypropyl)tetradecanamide

  • Molecular FormulaC17H35NO2
  • Average mass285.465 Da
  • Monoisotopic mass285.266785 Da
  • ChemSpider ID3008081

More details:

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

N-(1-Hydroxypropyl)tetradecanamid [German] [ACD/IUPAC Name]
N-(1-Hydroxypropyl)tetradecanamide [ACD/IUPAC Name]
N-(1-Hydroxypropyl)tétradécanamide [French] [ACD/IUPAC Name]
Tetradecanamide, N-(1-hydroxypropyl)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 435.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±6.0 kJ/mol
Flash Point: 217.2±24.0 °C
Index of Refraction: 1.461
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 7976.66
ACD/KOC (pH 5.5): 21602.98
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 7976.64
ACD/KOC (pH 7.4): 21602.93
Polar Surface Area: 49 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 313.0±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  1.622
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.362E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -7.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0889
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9724  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0398  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7432
   Biowin6 (MITI Non-Linear Model):   0.8451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0961
 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):  3.55E-006 Pa (2.66E-008 mm Hg)
  Log Koa (Koawin est  ): 12.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  0.277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5736 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2125
      Log Koc:  3.327 

 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 = 1.873 (BCF = 74.73)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+006  hours   (4.357E+004 days)
    Half-Life from Model Lake : 1.141E+007  hours   (4.753E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.197           4.24         1000       
   Water     18              360          1000       
   Soil      72.4            720          1000       
   Sediment  9.38            3.24e+003    0          
     Persistence Time: 630 hr

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