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

Molecular FormulaC₂₀H₁₅N₃O₆
Average mass393.350 Da
Monoisotopic mass393.096100 Da
ChemSpider ID4831512

- Double-bond stereo

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Names and Synonyms

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

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

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

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

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

(2E)-3-(FURAN-2-YL)-N-{5-[(2E)-3-(FURAN-2-YL)PROP-2-ENAMIDO]-2-NITROPHENYL}PROP-2-ENAMIDE

(2E)-N-[5-((2E)-3-(2-furyl)prop-2-enoylamino)-2-nitrophenyl]-3-(2-furyl)prop-2-enamide

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

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

3-Furan-2-yl-N-[5-(3-furan-2-yl-acryloylamino)-2-nitro-phenyl]-acrylamide

MFCD00347293

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:	1.5±0.1 g/cm³
Boiling Point:	688.0±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	100.9±3.0 kJ/mol
Flash Point:	369.9±31.5 °C
Index of Refraction:	1.726
Molar Refractivity:	107.6±0.3 cm³
#H bond acceptors:	9
#H bond donors:	2
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	6.02
ACD/LogD (pH 5.5):	3.82
ACD/BCF (pH 5.5):	467.13
ACD/KOC (pH 5.5):	2833.92
ACD/LogD (pH 7.4):	3.82
ACD/BCF (pH 7.4):	467.00
ACD/KOC (pH 7.4):	2833.14
Polar Surface Area:	130 Å²
Polarizability:	42.7±0.5 10^-24cm³
Surface Tension:	67.2±3.0 dyne/cm
Molar Volume:	270.8±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-014  (Modified Grain method)
    Subcooled liquid VP: 6.81E-012 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):  4.704
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.221E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -13.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6755
   Biowin2 (Non-Linear Model)     :   0.5737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0519  (months      )
   Biowin4 (Primary Survey Model) :   3.5827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2937
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6667
 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):  9.08E-010 Pa (6.81E-012 mm Hg)
  Log Koa (Koawin est  ): 16.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E+003 
       Octanol/air (Koa) model:  8.67E+003 
   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 = 232.2706 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 237.5906 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.553 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.540 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    :  1.098E+005
      Log Koc:  5.041 

 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 = 1.522 (BCF = 33.28)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.162E+012  hours   (9.01E+010 days)
    Half-Life from Model Lake : 2.359E+013  hours   (9.829E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.000699        1.02         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.221           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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

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