ChemSpider 2D Image | (2E)-3-(3,4-Diethoxyphenyl)-N-pentylacrylamide | C18H27NO3

(2E)-3-(3,4-Diethoxyphenyl)-N-pentylacrylamide

  • Molecular FormulaC18H27NO3
  • Average mass305.412 Da
  • Monoisotopic mass305.199097 Da
  • ChemSpider ID1278448
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(3,4-Diethoxyphenyl)-N-pentylacrylamid [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Diethoxyphenyl)-N-pentylacrylamide [ACD/IUPAC Name]
(2E)-3-(3,4-Diéthoxyphényl)-N-pentylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(3,4-diethoxyphenyl)-N-pentyl-, (2E)- [ACD/Index Name]
(2E)-3-(3,4-diethoxyphenyl)-N-pentylprop-2-enamide

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

ZINC01780459 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 488.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.2±28.7 °C
Index of Refraction: 1.523
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 451.69
ACD/KOC (pH 5.5): 2766.55
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 451.69
ACD/KOC (pH 7.4): 2766.55
Polar Surface Area: 48 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 299.9±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  5.553
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0238 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.961E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1845
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6521  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0358  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6554
   Biowin6 (MITI Non-Linear Model):   0.5726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2096
 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):  6.68E-005 Pa (5.01E-007 mm Hg)
  Log Koa (Koawin est  ): 13.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0449 
       Octanol/air (Koa) model:  4.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.619 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9272 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.5872 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.008 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.928 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): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.243E+004
      Log Koc:  4.095 

 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 = 2.287 (BCF = 193.7)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.218E+007  hours   (3.841E+006 days)
    Half-Life from Model Lake : 1.006E+009  hours   (4.19E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000257        3.48         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.98            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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