ChemSpider 2D Image | (2Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide | C11H8N2O5

(2Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide

  • Molecular FormulaC11H8N2O5
  • Average mass248.192 Da
  • Monoisotopic mass248.043320 Da
  • ChemSpider ID4444292
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamid [German] [ACD/IUPAC Name]
(2Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide [ACD/IUPAC Name]
(2Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide [French] [ACD/IUPAC Name]
(2Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
2-Furanacetamide, α-[(5-nitro-2-furanyl)methylene]-, (αZ)- [ACD/Index Name]
TRANS-2-(2-FURYL)-3-(5-NITRO-2-FURYL)ACRYLAMIDE
(2Z)-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide
(E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide
(Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide
(Z)-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide
More...

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

C04621 [DBID]
C04622 [DBID]
CCRIS 10 [DBID]
CHEBI:15660 [DBID]
D02528 [DBID]
HSDB 4345 [DBID]
NSC 44973 [DBID]
NSC44973 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 459.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.8±28.7 °C
Index of Refraction: 1.642
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.93
ACD/KOC (pH 5.5): 92.67
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.93
ACD/KOC (pH 7.4): 92.67
Polar Surface Area: 115 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 170.7±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) =  1.14
    Log Kow (Exper. database match) =  0.15
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-008  (Modified Grain method)
    Subcooled liquid VP: 2.54E-006 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):  359.6
       log Kow used: 0.15 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7597.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.294E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (exp database)
  Log Kaw used:  -11.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5345
   Biowin2 (Non-Linear Model)     :   0.4175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0399
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4965
 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):  0.000339 Pa (2.54E-006 mm Hg)
  Log Koa (Koawin est  ): 11.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00886 
       Octanol/air (Koa) model:  0.182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.2501 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.706 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5498
      Log Koc:  3.740 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.15 (expkow database)

 Volatilization from Water:
    Henry LC:  4.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.984E+010  hours   (8.265E+008 days)
    Half-Life from Model Lake : 2.164E+011  hours   (9.017E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.14e-007       0.827        1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 985 hr




                    

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