ChemSpider 2D Image | (2E)-N,3-Bis(1,3-benzodioxol-5-yl)acrylamide | C17H13NO5

(2E)-N,3-Bis(1,3-benzodioxol-5-yl)acrylamide

  • Molecular FormulaC17H13NO5
  • Average mass311.289 Da
  • Monoisotopic mass311.079376 Da
  • ChemSpider ID592848

  • Double-bond stereo - Double-bond stereo

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

(2E)-N,3-Bis(1,3-benzodioxol-5-yl)-2-propenamide
(2E)-N,3-Bis(1,3-benzodioxol-5-yl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N,3-Bis(1,3-benzodioxol-5-yl)acrylamide [ACD/IUPAC Name]
(2E)-N,3-Bis(1,3-benzodioxol-5-yl)acrylamide [French] [ACD/IUPAC Name]
1056639-88-3 [RN]
2-Propenamide, N,3-bis(1,3-benzodioxol-5-yl)-, (2E)- [ACD/Index Name]
(2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl) prop-2-enamide
(2E)-N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)prop-2-enamide
(2E)-N,3-bis(1,3-benzodioxol-5-yl)prop-2-enamide
(2E)-N,3-bis(2H-1,3-benzodioxol-5-yl)prop-2-enamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00568910 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 544.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.0±30.1 °C
    Index of Refraction: 1.712
    Molar Refractivity: 83.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 93.48
    ACD/KOC (pH 5.5): 895.89
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.48
    ACD/KOC (pH 7.4): 895.90
    Polar Surface Area: 66 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 70.9±3.0 dyne/cm
    Molar Volume: 213.7±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-010  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  292.8
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.37 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.085E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -11.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3786
   Biowin2 (Non-Linear Model)     :   0.2530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4011
   Biowin6 (MITI Non-Linear Model):   0.1027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7842
 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):  5.29E-006 Pa (3.97E-008 mm Hg)
  Log Koa (Koawin est  ): 13.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.567 
       Octanol/air (Koa) model:  7.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 420.2767 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.324 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 Hrs
   Fraction sorbed to airborne particulates (phi): 0.966 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.703 (BCF = 5.05)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.888E+010  hours   (7.869E+008 days)
    Half-Life from Model Lake :  2.06E+011  hours   (8.584E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.79e-005       0.546        1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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