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ChemSpider 2D Image | (2E)-3-(1,3-Benzodioxol-5-yl)-N-(2-pyridinyl)acrylamide | C15H12N2O3

(2E)-3-(1,3-Benzodioxol-5-yl)-N-(2-pyridinyl)acrylamide

  • Molecular FormulaC15H12N2O3
  • Average mass268.267 Da
  • Monoisotopic mass268.084778 Da
  • ChemSpider ID649383
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(1,3-Benzodioxol-5-yl)-N-(2-pyridinyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-N-(2-pyridinyl)acrylamide [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-N-(2-pyridinyl)acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-N-(pyridin-2-yl)acrylamide
2-Propenamide, 3-(1,3-benzodioxol-5-yl)-N-2-pyridinyl-, (2E)- [ACD/Index Name]
(2E)-3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-yl)prop-2-enamide
(2E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-ylacrylamide
(2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-N-(2-pyridyl)prop-2-enamide
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-pyridyl)-2-propenamide
(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-ylprop-2-enamide
More...

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

BIM-0020979.P001 [DBID]
ZINC00182331 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 525.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.3±27.9 °C
Index of Refraction: 1.699
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.55
ACD/KOC (pH 5.5): 447.74
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.74
ACD/KOC (pH 7.4): 450.11
Polar Surface Area: 60 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 195.8±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-009  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  132.2
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  518.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -14.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9392
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2217  (months      )
   Biowin4 (Primary Survey Model) :   3.8016  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4873
   Biowin6 (MITI Non-Linear Model):   0.2664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3302
 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):  4.36E-005 Pa (3.27E-007 mm Hg)
  Log Koa (Koawin est  ): 16.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0688 
       Octanol/air (Koa) model:  8.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.713 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5105 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.1705 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.702 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.558 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): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  922.6
      Log Koc:  2.965 

 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 = 1.239 (BCF = 17.33)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.32E+012  hours   (1.8E+011 days)
    Half-Life from Model Lake : 4.712E+013  hours   (1.963E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       5.69e-009       4.48         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr




                    

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