ChemSpider 2D Image | Methyl 3-{[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]amino}benzoate | C18H15NO5

Methyl 3-{[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]amino}benzoate

  • Molecular FormulaC18H15NO5
  • Average mass325.315 Da
  • Monoisotopic mass325.095032 Da
  • ChemSpider ID4538661

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[[3-(1,3-benzodioxol-5-yl)-1-oxoprop-2-enyl]amino]benzoic acid methyl ester
3-{[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(2E)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]amino]-, methyl ester [ACD/Index Name]
Methyl 3-{[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]amino}benzoate [ACD/IUPAC Name]
Methyl 3-{[(2E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino}benzoate
Methyl-3-{[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]amino}benzoat [German] [ACD/IUPAC Name]
3-(3-Benzo[1,3]dioxol-5-yl-acryloylamino)-benzoic acid methyl ester
methyl 3-((2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)prop-2-enoylamino)benzoate
methyl 3-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]benzoate

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

BAS 00568932 [DBID]
MLS000566965 [DBID]
SMR000175480 [DBID]
ZINC00064346 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 552.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 288.0±30.1 °C
Index of Refraction: 1.665
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.22
ACD/KOC (pH 5.5): 1215.84
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.22
ACD/KOC (pH 7.4): 1215.83
Polar Surface Area: 74 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 240.4±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-010  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  11.4
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.688E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -13.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2408
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9670  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6952
   Biowin6 (MITI Non-Linear Model):   0.5659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2186
 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):  3.44E-006 Pa (2.58E-008 mm Hg)
  Log Koa (Koawin est  ): 16.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  1.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.0684 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  51.7284 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.616 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.481 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): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  432.3
      Log Koc:  2.636 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.104E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.691  days   
  Kb Half-Life at pH 7:       1.990  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.900 (BCF = 79.35)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.688E+011  hours   (4.037E+010 days)
    Half-Life from Model Lake : 1.057E+013  hours   (4.404E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       3.99e-007       4.36         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.645           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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