ChemSpider 2D Image | 3-Benzo[1,3]dioxol-5-yl-N,N-dimethyl-acrylamide | C12H13NO3

3-Benzo[1,3]dioxol-5-yl-N,N-dimethyl-acrylamide

  • Molecular FormulaC12H13NO3
  • Average mass219.236 Da
  • Monoisotopic mass219.089539 Da
  • ChemSpider ID739803

  • 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,N-dimethylacrylamid [German] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-N,N-dimethylacrylamide [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-N,N-diméthylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(1,3-benzodioxol-5-yl)-N,N-dimethyl-, (2E)- [ACD/Index Name]
3-Benzo[1,3]dioxol-5-yl-N,N-dimethyl-acrylamide
(2E)-3-(1,3-benzodioxol-5-yl)-N,N-dimethylprop-2-enamide
(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N,N-dimethylprop-2-enamide
(E)-3-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2-propenamide
(E)-3-(1,3-benzodioxol-5-yl)-N,N-dimethylprop-2-enamide
1,3-Benzodioxole-5-acrylamide, N,N-dimethyl-
More...

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

BAS 03031489 [DBID]
ZINC00379774 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 403.9±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 198.1±22.9 °C
    Index of Refraction: 1.601
    Molar Refractivity: 61.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.87
    ACD/KOC (pH 5.5): 240.34
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.87
    ACD/KOC (pH 7.4): 240.34
    Polar Surface Area: 39 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 179.0±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00013 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):  1614
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  428.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.003E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -10.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1171
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8911  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6346
   Biowin6 (MITI Non-Linear Model):   0.6036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0883
 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):  0.0173 Pa (0.00013 mm Hg)
  Log Koa (Koawin est  ): 11.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000173 
       Octanol/air (Koa) model:  0.147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00621 
       Mackay model           :  0.0137 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5310 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  58.1910 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.311 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.206 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): 0.00993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  225.5
      Log Koc:  2.353 

 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 = 0.502 (BCF = 3.176)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.857E+008  hours   (2.441E+007 days)
    Half-Life from Model Lake :  6.39E+009  hours   (2.662E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.68e-005       3.93         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement