ChemSpider 2D Image | (2E)-N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-thienyl)acrylamide | C15H13NO3S

(2E)-N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-thienyl)acrylamide

  • Molecular FormulaC15H13NO3S
  • Average mass287.334 Da
  • Monoisotopic mass287.061615 Da
  • ChemSpider ID685977

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-thienyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-thienyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(1,3-Benzodioxol-5-ylméthyl)-3-(2-thiényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(1,3-benzodioxol-5-ylmethyl)-3-(2-thienyl)-, (2E)- [ACD/Index Name]
(2E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
(2E)-N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-3-(2-thienyl)prop-2-enamide
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylprop-2-enamide
112632-96-9 [RN]
353785-51-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12687133 [DBID]
BAS 03379639 [DBID]
BIM-0037934.P001 [DBID]
ZINC00280362 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 537.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.7±30.1 °C
    Index of Refraction: 1.664
    Molar Refractivity: 79.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.69
    ACD/KOC (pH 5.5): 528.25
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.69
    ACD/KOC (pH 7.4): 528.25
    Polar Surface Area: 76 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 214.2±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-009  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  772.4
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6277.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.654E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -9.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1262
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1116
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9942
 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):  2.84E-005 Pa (2.13E-007 mm Hg)
  Log Koa (Koawin est  ): 11.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  0.0392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.758 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.8047 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 314.4646 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.699 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.490 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.690000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    11.740000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   154.372 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   140.565 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144
      Log Koc:  2.158 

 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 = 0.449 (BCF = 2.814)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.094E+008  hours   (8.724E+006 days)
    Half-Life from Model Lake : 2.284E+009  hours   (9.517E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000347        0.624        1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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