ChemSpider 2D Image | (2E)-N-(3-Butoxypropyl)-3-(3,4-dimethoxyphenyl)acrylamide | C18H27NO4

(2E)-N-(3-Butoxypropyl)-3-(3,4-dimethoxyphenyl)acrylamide

  • Molecular FormulaC18H27NO4
  • Average mass321.411 Da
  • Monoisotopic mass321.194000 Da
  • ChemSpider ID4878622

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(3-Butoxypropyl)-3-(3,4-dimethoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(3-Butoxypropyl)-3-(3,4-dimethoxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(3-Butoxypropyl)-3-(3,4-diméthoxyphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(3-butoxypropyl)-3-(3,4-dimethoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(3,4-dimethoxyphenyl)-N-(3-butoxypropyl)prop-2-enamide
(2E)-N-(3-butoxypropyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
(E)-N-(3-butoxypropyl)-3-(3,4-dimethoxyphenyl)-2-propenamide
(E)-N-(3-butoxypropyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
599160-75-5 [RN]
MFCD03637746
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04696209 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 510.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.6±30.1 °C
    Index of Refraction: 1.521
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.90
    ACD/KOC (pH 5.5): 604.03
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.90
    ACD/KOC (pH 7.4): 604.03
    Polar Surface Area: 57 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 306.3±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-009  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  52.89
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.366E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -11.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8296
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6081  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0030  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6092
   Biowin6 (MITI Non-Linear Model):   0.4313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4669
 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):  3.35E-005 Pa (2.51E-007 mm Hg)
  Log Koa (Koawin est  ): 14.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  25.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.764 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4708 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  75.1308 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.771 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.708 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): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1248
      Log Koc:  3.096 

 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 = 1.319 (BCF = 20.87)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.072E+010  hours   (4.467E+008 days)
    Half-Life from Model Lake :  1.17E+011  hours   (4.874E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       4.39e-006       3.12         1000       
   Water     15              900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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