ChemSpider 2D Image | MFCD01071558 | C21H22N2O3

MFCD01071558

  • Molecular FormulaC21H22N2O3
  • Average mass350.411 Da
  • Monoisotopic mass350.163055 Da
  • ChemSpider ID998910

  • 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-[4-(1-piperidinyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-N-[4-(1-piperidinyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-N-[4-(1-pipéridinyl)phényl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-N-[4-(piperidin-1-yl)phenyl]acrylamide
2-Propenamide, 3-(1,3-benzodioxol-5-yl)-N-[4-(1-piperidinyl)phenyl]-, (2E)- [ACD/Index Name]
MFCD01071558
(2E)-3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-yl)phenyl]prop-2-enamide
(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-(4-piperidylphenyl)prop-2-enamide
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
3-(1,3-BENZODIOXOL-5-YL)-N-(4-(1-PIPERIDINYL)PHENYL)ACRYLAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0026954.P001 [DBID]
ZINC00941060 [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: 595.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.8±30.1 °C
    Index of Refraction: 1.667
    Molar Refractivity: 102.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 68.74
    ACD/KOC (pH 5.5): 560.45
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 162.22
    ACD/KOC (pH 7.4): 1322.63
    Polar Surface Area: 51 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 274.8±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-011  (Modified Grain method)
    Subcooled liquid VP: 4.27E-009 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):  0.6157
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.149E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -12.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8494
   Biowin2 (Non-Linear Model)     :   0.9525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9995  (months      )
   Biowin4 (Primary Survey Model) :   3.4138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2902
   Biowin6 (MITI Non-Linear Model):   0.0703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9858
 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):  5.69E-007 Pa (4.27E-009 mm Hg)
  Log Koa (Koawin est  ): 17.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27 
       Octanol/air (Koa) model:  1.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.5350 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 250.1950 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.519 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.513 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.967E+004
      Log Koc:  4.294 

 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 = 2.907 (BCF = 806.6)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.942E+011  hours   (1.643E+010 days)
    Half-Life from Model Lake : 4.301E+012  hours   (1.792E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       3.71e-006       0.998        1000       
   Water     7.23            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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