ChemSpider 2D Image | (2E)-N-(2,5-Dimethoxyphenyl)-3-(2-furyl)acrylamide | C15H15NO4

(2E)-N-(2,5-Dimethoxyphenyl)-3-(2-furyl)acrylamide

  • Molecular FormulaC15H15NO4
  • Average mass273.284 Da
  • Monoisotopic mass273.100098 Da
  • ChemSpider ID606265
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-(2,5-Dimethoxyphenyl)-3-(2-furyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(2,5-Dimethoxyphenyl)-3-(2-furyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(2,5-Diméthoxyphényl)-3-(2-furyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(2,5-dimethoxyphenyl)-3-(2-furanyl)-, (2E)- [ACD/Index Name]
(2E)-N-(2,5-dimethoxyphenyl)-3-(2-furyl)prop-2-enamide
(2E)-N-(2,5-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enamide
(E)-N-(2,5-dimethoxyphenyl)-3-(2-furyl)-2-propenamide
(E)-N-(2,5-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enamide
468758-88-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 476.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.7±28.7 °C
Index of Refraction: 1.610
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.65
ACD/KOC (pH 5.5): 841.49
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.65
ACD/KOC (pH 7.4): 841.50
Polar Surface Area: 61 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 222.2±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-008  (Modified Grain method)
    Subcooled liquid VP: 1.34E-006 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):  309.7
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.762E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -10.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0914
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8131  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4787
   Biowin6 (MITI Non-Linear Model):   0.2658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2545
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 12.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.3992 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 224.0592 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.580 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.573 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  830.6
      Log Koc:  2.919 

 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 = 0.880 (BCF = 7.582)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.902E+009  hours   (7.923E+007 days)
    Half-Life from Model Lake : 2.074E+010  hours   (8.643E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       8.69e-006       1.11         1000       
   Water     22.1            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0908          8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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