ChemSpider 2D Image | (2E)-N-[2-(3,4-Diethoxyphenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]acrylamide | C22H25F2NO4

(2E)-N-[2-(3,4-Diethoxyphenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]acrylamide

  • Molecular FormulaC22H25F2NO4
  • Average mass405.435 Da
  • Monoisotopic mass405.175171 Da
  • ChemSpider ID7404064

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[2-(3,4-Diethoxyphenyl)ethyl]-3-[4-(difluormethoxy)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[2-(3,4-Diethoxyphenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-N-[2-(3,4-Diéthoxyphényl)éthyl]-3-[4-(difluorométhoxy)phényl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[2-(3,4-diethoxyphenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-, (2E)- [ACD/Index Name]

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

ZINC07985432 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.2±30.1 °C
Index of Refraction: 1.543
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 324.63
ACD/KOC (pH 5.5): 2184.02
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 324.63
ACD/KOC (pH 7.4): 2184.02
Polar Surface Area: 57 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 346.4±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-011  (Modified Grain method)
    Subcooled liquid VP: 9.64E-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):  0.3667
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -11.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2151
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9998  (months      )
   Biowin4 (Primary Survey Model) :   3.6310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3656
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3816
 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):  1.29E-006 Pa (9.64E-009 mm Hg)
  Log Koa (Koawin est  ): 15.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33 
       Octanol/air (Koa) model:  2.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.4886 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 107.1486 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.228 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.198 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.111E+005
      Log Koc:  5.852 

 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 = 2.806 (BCF = 639)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+010  hours   (5.47E+008 days)
    Half-Life from Model Lake : 1.432E+011  hours   (5.967E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       5.3e-005        2.25         1000       
   Water     7.57            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  8.39            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

Click to predict properties on the Chemicalize site


Advertisement