ChemSpider 2D Image | 3-(5-Nitro-2-furyl)-2-propenal | C7H5NO4

3-(5-Nitro-2-furyl)-2-propenal

  • Molecular FormulaC7H5NO4
  • Average mass167.119 Da
  • Monoisotopic mass167.021851 Da
  • ChemSpider ID4575718
  • Double-bond stereo - Double-bond stereo


More details:






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

5-Nitrofuryl-2-acrolein
(2E)-3-(5-Nitro-2-furyl)acrylaldehyd [German] [ACD/IUPAC Name]
(2E)-3-(5-Nitro-2-furyl)acrylaldehyde [ACD/IUPAC Name]
(2E)-3-(5-Nitro-2-furyl)acrylaldéhyde [French] [ACD/IUPAC Name]
(2E)-3-(5-nitrofuran-2-yl)prop-2-enal
258-078-9 [EINECS]
2-Propenal, 3-(5-nitro-2-furanyl)-, (2E)- [ACD/Index Name]
3-(5-Nitro-2-furyl)-2-propenal
(2E)-3-(5-nitro(2-furyl))prop-2-enal
(E)-3-(5-nitro-2-furanyl)-2-propenal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0005494 [DBID]
CCRIS 1541 [DBID]
ZINC02039160 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 310.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 141.7±25.1 °C
Index of Refraction: 1.588
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.40
ACD/KOC (pH 5.5): 100.52
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.40
ACD/KOC (pH 7.4): 100.52
Polar Surface Area: 76 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 122.4±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) =  1.01
    Log Kow (Exper. database match) =  0.96
       Exper. Ref:  Debnath,AK et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000704  (Modified Grain method)
    MP  (exp database):  117-120 deg C
    Subcooled liquid VP: 0.00573 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):  3913
       log Kow used: 0.96 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.956E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (exp database)
  Log Kaw used:  -6.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6476
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4676
   Biowin6 (MITI Non-Linear Model):   0.1596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4067
 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):  0.764 Pa (0.00573 mm Hg)
  Log Koa (Koawin est  ): 7.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-006 
       Octanol/air (Koa) model:  8.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000142 
       Mackay model           :  0.000314 
       Octanol/air (Koa) model:  0.000693 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8128 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.3968 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.145 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.958 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.168000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.336000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.49
      Log Koc:  1.842 

 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: 0.96 (expkow database)

 Volatilization from Water:
    Henry LC:  6.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+005  hours   (4998 days)
    Half-Life from Model Lake : 1.309E+006  hours   (5.453E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.07            6.06         1000       
   Water     42.3            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 946 hr




                    

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