ChemSpider 2D Image | N-[(3R)-3-Hydroxydecanoyl]-L-serine | C13H25NO5

N-[(3R)-3-Hydroxydecanoyl]-L-serine

  • Molecular FormulaC13H25NO5
  • Average mass275.341 Da
  • Monoisotopic mass275.173279 Da
  • ChemSpider ID167748
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

L-Serine, N-[(3R)-3-hydroxy-1-oxodecyl]- [ACD/Index Name]
N-[(3R)-3-Hydroxydecanoyl]-L-serin [German] [ACD/IUPAC Name]
N-[(3R)-3-Hydroxydecanoyl]-L-serine [ACD/IUPAC Name]
N-[(3R)-3-Hydroxydecanoyl]-L-sérine [French] [ACD/IUPAC Name]
(2S)-3-HYDROXY-2-[(3R)-3-HYDROXYDECANAMIDO]PROPANOIC ACID
(2S)-3-hydroxy-2-[[(3R)-3-hydroxydecanoyl]amino]propanoic acid
541-81-1 [RN]
L-Serine, N-(3-hydroxy-1-oxodecyl)-, (R)-
N-(3-Hydroxydecanoyl)serine [ACD/IUPAC Name]
Serratamic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.0±6.0 kJ/mol
Flash Point: 275.9±30.1 °C
Index of Refraction: 1.500
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -1.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 239.4±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-010 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):  4078
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -14.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3252
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5194  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5694  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8174
   Biowin6 (MITI Non-Linear Model):   0.8654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1994
 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):  1.73E-008 Pa (1.3E-010 mm Hg)
  Log Koa (Koawin est  ): 15.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  173 
       Octanol/air (Koa) model:  516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.4730 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.557E+013  hours   (6.487E+011 days)
    Half-Life from Model Lake : 1.698E+014  hours   (7.077E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.02e-005       4.32         1000       
   Water     32.5            208          1000       
   Soil      67.5            416          1000       
   Sediment  0.0589          1.87e+003    0          
     Persistence Time: 395 hr




                    

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