(2E,2'E)-N,N'-(Methylenedi-4,1-phenylene)bis[3-(2-furyl)acrylamide]

Molecular FormulaC₂₇H₂₂N₂O₄
Average mass438.475 Da
Monoisotopic mass438.157959 Da
ChemSpider ID1111397

- Double-bond stereo

More details:

Names and Synonyms

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

(2E,2'E)-N,N'-(Methylendi-4,1-phenylen)bis[3-(2-furyl)acrylamid] [German] [ACD/IUPAC Name]

(2E,2'E)-N,N'-(Methylenedi-4,1-phenylene)bis[3-(2-furyl)acrylamide] [ACD/IUPAC Name]

(2E,2'E)-N,N'-(Méthylènedi-4,1-phénylène)bis[3-(2-furyl)acrylamide] [French] [ACD/IUPAC Name]

2-Propenamide, N,N'-(methylenedi-4,1-phenylene)bis[3-(2-furanyl)-, (2E,2'E)- [ACD/Index Name]

(2E)-N-(4-{[4-((2E)-3-(2-furyl)prop-2-enoylamino)phenyl]methyl}phenyl)-3-(2-furyl)prop-2-enamide

(2E,2'E)-N,N'-(methanediyldibenzene-4,1-diyl)bis[3-(furan-2-yl)prop-2-enamide]

(2E,2'E)-N,N'-[methylenebis(4,1-phenylene)]bis[3-(2-furyl)acrylamide]

(E)-3-(2-furyl)-N-[4-(4-{[(E)-3-(2-furyl)-2-propenoyl]amino}benzyl)phenyl]-2-propenamide

(E)-3-(furan-2-yl)-N-[4-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide

2-propenamide, N,N'-[methylenebis(4,1-phenylene)]bis[3-(2-furanyl)-

More...

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	705.4±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization:	103.2±3.0 kJ/mol
Flash Point:	380.4±32.9 °C
Index of Refraction:	1.697
Molar Refractivity:	130.4±0.3 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	6.48
ACD/LogD (pH 5.5):	5.24
ACD/BCF (pH 5.5):	5634.63
ACD/KOC (pH 5.5):	16844.54
ACD/LogD (pH 7.4):	5.24
ACD/BCF (pH 7.4):	5634.69
ACD/KOC (pH 7.4):	16844.74
Polar Surface Area:	84 Å²
Polarizability:	51.7±0.5 10^-24cm³
Surface Tension:	57.3±3.0 dyne/cm
Molar Volume:	338.3±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-016  (Modified Grain method)
    Subcooled liquid VP: 5.9E-013 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):  0.1072
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0090394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.998E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -13.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0138
   Biowin2 (Non-Linear Model)     :   0.9395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0469  (months      )
   Biowin4 (Primary Survey Model) :   3.5574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2550
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0516
 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):  7.87E-011 Pa (5.9E-013 mm Hg)
  Log Koa (Koawin est  ): 18.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E+004 
       Octanol/air (Koa) model:  9.44E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.5084 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 225.8284 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.582 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.568 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.365E+006
      Log Koc:  6.804 

 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 = 3.101 (BCF = 1261)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.213E+012  hours   (9.221E+010 days)
    Half-Life from Model Lake : 2.414E+013  hours   (1.006E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.00553         1.07         1000       
   Water     7.08            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  19              1.3e+004     0          
     Persistence Time: 3e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

(2E,2'E)-N,N'-(Methylenedi-4,1-phenylene)bis[3-(2-furyl)acrylamide]

More details:

Search ChemSpider:

Search Google: