ChemSpider 2D Image | (2E)-3-(3,4-Diethoxyphenyl)-N-(4-isopropoxyphenyl)acrylamide | C22H27NO4

(2E)-3-(3,4-Diethoxyphenyl)-N-(4-isopropoxyphenyl)acrylamide

  • Molecular FormulaC22H27NO4
  • Average mass369.454 Da
  • Monoisotopic mass369.194000 Da
  • ChemSpider ID996336
  • 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-(4-isopropoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Diethoxyphenyl)-N-(4-isopropoxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-3-(3,4-Diéthoxyphényl)-N-(4-isopropoxyphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(3,4-diethoxyphenyl)-N-[4-(1-methylethoxy)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-(3,4-diethoxyphenyl)-N-[4-(methylethoxy)phenyl]prop-2-enamide
(E)-3-(3,4-diethoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
c22h27no4

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

ZINC00936344 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 559.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.0±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 854.08
ACD/KOC (pH 5.5): 4363.64
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 854.88
ACD/KOC (pH 7.4): 4367.72
Polar Surface Area: 57 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 329.8±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  0.4568
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.695E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -11.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1775
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1541  (months      )
   Biowin4 (Primary Survey Model) :   3.7515  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4450
   Biowin6 (MITI Non-Linear Model):   0.1749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4450
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 16.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  3.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.6428 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 101.3028 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.301 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.267 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.65E+004
      Log Koc:  4.667 

 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 = 2.919 (BCF = 830.4)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.201E+010  hours   (5.004E+008 days)
    Half-Life from Model Lake :  1.31E+011  hours   (5.459E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       4.67e-005       2.37         1000       
   Water     7.18            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.22e+003 hr




                    

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