ChemSpider 2D Image | N-Tetradecyl-L-serinamide | C17H36N2O2

N-Tetradecyl-L-serinamide

  • Molecular FormulaC17H36N2O2
  • Average mass300.480 Da
  • Monoisotopic mass300.277679 Da
  • ChemSpider ID8147634

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

N-Tetradecyl-L-serinamid [German] [ACD/IUPAC Name]
N-Tetradecyl-L-serinamide [ACD/IUPAC Name]
N-Tétradécyl-L-sérinamide [French] [ACD/IUPAC Name]
Propanamide, 2-amino-3-hydroxy-N-tetradecyl-, (2S)- [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: 490.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 250.2±25.9 °C
Index of Refraction: 1.477
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 24.86
ACD/KOC (pH 5.5): 103.31
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 913.98
ACD/KOC (pH 7.4): 3798.55
Polar Surface Area: 75 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 316.6±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-011  (Modified Grain method)
    Subcooled liquid VP: 2.46E-009 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):  1.526
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  659.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -11.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2356
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9637  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0614  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7808
   Biowin6 (MITI Non-Linear Model):   0.8004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3790
 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):  3.28E-007 Pa (2.46E-009 mm Hg)
  Log Koa (Koawin est  ): 15.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15 
       Octanol/air (Koa) model:  2.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.6026 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3006
      Log Koc:  3.478 

 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 = 1.819 (BCF = 65.89)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+010  hours   (4.346E+008 days)
    Half-Life from Model Lake : 1.138E+011  hours   (4.741E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.000744        3.31         1000       
   Water     14.6            360          1000       
   Soil      78.9            720          1000       
   Sediment  6.51            3.24e+003    0          
     Persistence Time: 831 hr

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