ChemSpider 2D Image | Furyl acrolein | C7H6O2

Furyl acrolein

  • Molecular FormulaC7H6O2
  • Average mass122.121 Da
  • Monoisotopic mass122.036781 Da
  • ChemSpider ID11368177

More details:

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

1-(2-Furyl)-2-propen-1-on [German] [ACD/IUPAC Name]
1-(2-Furyl)-2-propen-1-one [ACD/IUPAC Name]
1-(2-Furyl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Furanacrolein
2-Propen-1-one, 1-(2-furanyl)- [ACD/Index Name]
Furyl acrolein
1-(2-furyl)prop-2-en-1-one
1-(2-methoxyphenyl)prop-2-en-1-one
1-(furan-2-yl)prop-2-en-1-one
14123-26-3 [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 170.9±22.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 65.8±15.0 °C
Index of Refraction: 1.483
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.06
ACD/KOC (pH 5.5): 94.94
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.06
ACD/KOC (pH 7.4): 94.94
Polar Surface Area: 30 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 115.4±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.027e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20518 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.112E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -3.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6962
   Biowin2 (Non-Linear Model)     :   0.6946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9068  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5098
   Biowin6 (MITI Non-Linear Model):   0.5694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0627
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  164 Pa (1.23 mm Hg)
  Log Koa (Koawin est  ): 4.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-008 
       Octanol/air (Koa) model:  1.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-007 
       Mackay model           :  1.46E-006 
       Octanol/air (Koa) model:  1.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1244 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.783 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.4
      Log Koc:  1.685 

 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 = -0.654 (BCF = 0.2217)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      126.5  hours   (5.272 days)
    Half-Life from Model Lake :       1473  hours   (61.37 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.759           5.38         1000       
   Water     42.8            360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 351 hr

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