ChemSpider 2D Image | 2-(2-Nitropropenyl)furan | C7H7NO3

2-(2-Nitropropenyl)furan

  • Molecular FormulaC7H7NO3
  • Average mass153.135 Da
  • Monoisotopic mass153.042587 Da
  • ChemSpider ID4820800

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(2-nitro-1-propenyl)furan
2-(2-Nitropropenyl)furan
2-[(1E)-2-Nitro-1-propen-1-yl]furan [ACD/IUPAC Name]
2-[(1E)-2-Nitro-1-propen-1-yl]furan [German] [ACD/IUPAC Name]
2-[(1E)-2-Nitro-1-propén-1-yl]furane [French] [ACD/IUPAC Name]
Furan, 2- (2-nitro-1-propenyl)-
Furan, 2- (2-nitropropenyl)-
Furan, 2-(2-nitro-1-propenyl)-
Furan, 2-(2-nitropropenyl)-
Furan, 2-[(1E)-2-nitro-1-propen-1-yl]- [ACD/Index Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 229.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.7±3.0 kJ/mol
    Flash Point: 92.6±20.4 °C
    Index of Refraction: 1.554
    Molar Refractivity: 40.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.43
    ACD/KOC (pH 5.5): 312.13
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.43
    ACD/KOC (pH 7.4): 312.13
    Polar Surface Area: 59 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 125.8±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0507  (Modified Grain method)
    Subcooled liquid VP: 0.0687 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):  766.3
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3504.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -3.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6746
   Biowin2 (Non-Linear Model)     :   0.6972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8608  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2878
   Biowin6 (MITI Non-Linear Model):   0.1844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3967
 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):  9.16 Pa (0.0687 mm Hg)
  Log Koa (Koawin est  ): 5.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-007 
       Octanol/air (Koa) model:  8.02E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-005 
       Mackay model           :  2.62E-005 
       Octanol/air (Koa) model:  6.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7223 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.303 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.365000 E-17 cm3/molecule-sec
      Half-Life =     0.840 Days (at 7E11 mol/cm3)
      Half-Life =     20.149 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  570
      Log Koc:  2.756 

 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 = 0.735 (BCF = 5.436)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      134.7  hours   (5.612 days)
    Half-Life from Model Lake :       1573  hours   (65.55 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.462           3.75         1000       
   Water     33.7            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 397 hr

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