ChemSpider 2D Image | Ethyl N-[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]glycinate | C14H15NO5

Ethyl N-[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]glycinate

  • Molecular FormulaC14H15NO5
  • Average mass277.273 Da
  • Monoisotopic mass277.095032 Da
  • ChemSpider ID1618615

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[[3-(1,3-benzodioxol-5-yl)-1-oxoprop-2-enyl]amino]acetic acid ethyl ester
Ethyl N-[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]glycinate [ACD/IUPAC Name]
Ethyl-N-[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(2E)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]-, ethyl ester [ACD/Index Name]
N-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]glycinate d'éthyle [French] [ACD/IUPAC Name]
(3-Benzo[1,3]dioxol-5-yl-acryloylamino)-acetic acid ethyl ester
6609-98-9 [RN]
ethyl 2-((2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)prop-2-enoylamino)acetate
Ethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
ethyl N-[(2E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]glycinate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03031498 [DBID]
ZINC02739255 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 494.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 253.0±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.34
ACD/KOC (pH 5.5): 222.36
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.34
ACD/KOC (pH 7.4): 222.36
Polar Surface Area: 74 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 217.0±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-008  (Modified Grain method)
    Subcooled liquid VP: 8.64E-007 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):  410.9
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  535.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.652E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -11.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2637
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5562  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0363  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9041
   Biowin6 (MITI Non-Linear Model):   0.8840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2151
 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):  0.000115 Pa (8.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  10.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.485 
       Mackay model           :  0.676 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7646 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.4246 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.687 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  175
      Log Koc:  2.243 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.094E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.307  days   
  Kb Half-Life at pH 7:       1.049  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.749 (BCF = 5.605)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.294E+010  hours   (9.558E+008 days)
    Half-Life from Model Lake : 2.502E+011  hours   (1.043E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       9.7e-007        4.46         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

Click to predict properties on the Chemicalize site


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