ChemSpider 2D Image | N-[3-Ethoxy-2-(ethoxycarbonyl)-3-oxo-1-propen-1-yl]serine | C11H17NO7

N-[3-Ethoxy-2-(ethoxycarbonyl)-3-oxo-1-propen-1-yl]serine

  • Molecular FormulaC11H17NO7
  • Average mass275.255 Da
  • Monoisotopic mass275.100494 Da
  • ChemSpider ID2162756

More details:

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

N-[3-Ethoxy-2-(ethoxycarbonyl)-3-oxo-1-propen-1-yl]serin [German] [ACD/IUPAC Name]
N-[3-Ethoxy-2-(ethoxycarbonyl)-3-oxo-1-propen-1-yl]serine [ACD/IUPAC Name]
N-[3-Éthoxy-2-(éthoxycarbonyl)-3-oxo-1-propén-1-yl]sérine [French] [ACD/IUPAC Name]
Propanedioic acid, 2-[[(1-carboxy-2-hydroxyethyl)amino]methylene]-, 1,3-diethyl ester [ACD/Index Name]
2-((3-ethoxy-2-(ethoxycarbonyl)-3-oxoprop-1-en-1-yl)amino)-3-hydroxypropanoic acid
2-{[2,2-bis(ethoxycarbonyl)vinyl]amino}-3-hydroxypropanoic acid
2-{[3-ETHOXY-2-(ETHOXYCARBONYL)-3-OXOPROP-1-EN-1-YL]AMINO}-3-HYDROXYPROPANOIC ACID

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

BIM-0001974.P001 [DBID]
CBMicro_002211 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 416.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.4±6.0 kJ/mol
Flash Point: 205.9±28.7 °C
Index of Refraction: 1.508
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): -1.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 122 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 211.8±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) =  -2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  2.386e+004
       log Kow used: -2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2041e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.227E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.59  (KowWin est)
  Log Kaw used:  -16.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3501
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4203  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4668  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0609
   Biowin6 (MITI Non-Linear Model):   0.9297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3561
 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):  1.81E-007 Pa (1.36E-009 mm Hg)
  Log Koa (Koawin est  ): 13.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.5 
       Octanol/air (Koa) model:  18.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.0351 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.365 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (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]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.17E+015  hours   (4.876E+013 days)
    Half-Life from Model Lake : 1.277E+016  hours   (5.32E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.93e-008       2.68         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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