ChemSpider 2D Image | (2S)-2-[(4-Morpholinylcarbonyl)oxy]-3-phenylpropanoic acid | C14H17NO5

(2S)-2-[(4-Morpholinylcarbonyl)oxy]-3-phenylpropanoic acid

  • Molecular FormulaC14H17NO5
  • Average mass279.289 Da
  • Monoisotopic mass279.110687 Da
  • ChemSpider ID169199
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-[(4-Morpholinylcarbonyl)oxy]-3-phenylpropanoic acid [ACD/IUPAC Name]
(2S)-2-[(4-Morpholinylcarbonyl)oxy]-3-phenylpropansäure [German] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, (1S)-1-carboxy-2-phenylethyl ester [ACD/Index Name]
Acide (2S)-2-[(4-morpholinylcarbonyl)oxy]-3-phénylpropanoïque [French] [ACD/IUPAC Name]
(S)-2-((Morpholine-4-carbonyl)oxy)-3-phenylpropanoic acid
114343-31-6 [RN]
MCPL
O-(N-Morpholinocarbonyl)-3-phenyllactic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 457.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 230.6±28.7 °C
Index of Refraction: 1.564
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 214.9±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-007  (Modified Grain method)
    Subcooled liquid VP: 5.88E-006 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):  2779
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.332E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -12.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6022
   Biowin2 (Non-Linear Model)     :   0.4114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8383  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9506  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0340
   Biowin6 (MITI Non-Linear Model):   0.0591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2611
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000784 Pa (5.88E-006 mm Hg)
  Log Koa (Koawin est  ): 13.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00383 
       Octanol/air (Koa) model:  18.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.8548 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.75
      Log Koc:  1.474 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.547E-016  L/mol-sec
  Kb Half-Life at pH 8: 4.830E+013  years  
  Kb Half-Life at pH 7: 4.830E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.326E+011  hours   (5.524E+009 days)
    Half-Life from Model Lake : 1.446E+012  hours   (6.027E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.85e-007       3.18         1000       
   Water     30.9            360          1000       
   Soil      69              720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 638 hr




                    

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