ChemSpider 2D Image | (2E)-3-[2-(Difluoromethoxy)-5-nitrophenyl]-N-[2-(4-morpholinyl)phenyl]acrylamide | C20H19F2N3O5

(2E)-3-[2-(Difluoromethoxy)-5-nitrophenyl]-N-[2-(4-morpholinyl)phenyl]acrylamide

  • Molecular FormulaC20H19F2N3O5
  • Average mass419.379 Da
  • Monoisotopic mass419.129272 Da
  • ChemSpider ID4801424

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[2-(Difluormethoxy)-5-nitrophenyl]-N-[2-(4-morpholinyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-[2-(Difluoromethoxy)-5-nitrophenyl]-N-[2-(4-morpholinyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-3-[2-(Difluorométhoxy)-5-nitrophényl]-N-[2-(4-morpholinyl)phényl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[2-(4-morpholinyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-[2-(DIFLUOROMETHOXY)-5-NITROPHENYL]-N-[2-(MORPHOLIN-4-YL)PHENYL]PROP-2-ENAMIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 636.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 338.7±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 49.99
ACD/KOC (pH 5.5): 468.49
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.84
ACD/KOC (pH 7.4): 935.69
Polar Surface Area: 97 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 301.8±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-012  (Modified Grain method)
    Subcooled liquid VP: 6.69E-010 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):  2.003
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.237E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -15.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0323
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7270  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1191  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3517
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5609
 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):  8.92E-008 Pa (6.69E-010 mm Hg)
  Log Koa (Koawin est  ): 18.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.6 
       Octanol/air (Koa) model:  5.51E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.6636 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 297.3236 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.135 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.901 Min (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 =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8381
      Log Koc:  3.923 

 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 = 1.711 (BCF = 51.38)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.157E+013  hours   (3.399E+012 days)
    Half-Life from Model Lake : 8.898E+014  hours   (3.708E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       6.29e-008       0.843        1000       
   Water     6.1             4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.241           3.89e+004    0          
     Persistence Time: 6.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement