ChemSpider 2D Image | O-Tetradecanoylserine | C17H33NO4

O-Tetradecanoylserine

  • Molecular FormulaC17H33NO4
  • Average mass315.448 Da
  • Monoisotopic mass315.240967 Da
  • ChemSpider ID447969

More details:






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

O-Tetradecanoylserin [German] [ACD/IUPAC Name]
O-Tetradecanoylserine [ACD/IUPAC Name]
O-Tetradecanoylsérine [French] [ACD/IUPAC Name]
Tetradecanoic acid, 2-amino-2-carboxyethyl ester [ACD/Index Name]
O-Myristoyl serine

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

AIDS189020 [DBID]
AIDS-189020 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 449.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±6.0 kJ/mol
Flash Point: 225.4±27.3 °C
Index of Refraction: 1.475
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 28.41
ACD/KOC (pH 5.5): 74.91
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 20.29
ACD/KOC (pH 7.4): 53.50
Polar Surface Area: 90 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 311.3±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-011  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  0.6946
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61867 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Esters-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.374E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -8.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1065
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3296  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3195  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9240
   Biowin6 (MITI Non-Linear Model):   0.9019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1467
 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):  4.35E-006 Pa (3.26E-008 mm Hg)
  Log Koa (Koawin est  ): 10.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  0.0156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.555 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8046 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1153
      Log Koc:  3.062 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.553E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.414  years  
  Kb Half-Life at pH 7:      14.145  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.81E+006  hours   (4.088E+005 days)
    Half-Life from Model Lake :  1.07E+008  hours   (4.459E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.153           4.6          1000       
   Water     22              208          1000       
   Soil      77.7            416          1000       
   Sediment  0.119           1.87e+003    0          
     Persistence Time: 401 hr




                    

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