ChemSpider 2D Image | Furfurylidene-2-propanal | C8H8O2

Furfurylidene-2-propanal

  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID55170

More details:






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

2-Propenal, 3-(2-furanyl)-2-methyl- [ACD/Index Name]
3-(2-Furyl)-2-methylacrylaldehyd [German] [ACD/IUPAC Name]
3-(2-Furyl)-2-methylacrylaldehyde [ACD/IUPAC Name]
3-(2-Furyl)-2-méthylacrylaldéhyde [French] [ACD/IUPAC Name]
Furfurylidene-2-propanal
2-METHYL-3-(2-FURYL)PROPENAL
3-(2-Furyl)-2-methylprop-2-enal
3-(furan-2-yl)-2-methylprop-2-enal
874-66-8 [RN]
α-Methylfurylacroleine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 220.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 93.1±13.1 °C
Index of Refraction: 1.529
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.84
ACD/KOC (pH 5.5): 191.61
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.84
ACD/KOC (pH 7.4): 191.61
Polar Surface Area: 30 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 126.8±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.249  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2865
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -3.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9674
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9206  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8479  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7497
   Biowin6 (MITI Non-Linear Model):   0.8516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5193
 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):  30.5 Pa (0.229 mm Hg)
  Log Koa (Koawin est  ): 5.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-008 
       Octanol/air (Koa) model:  1.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-006 
       Mackay model           :  7.86E-006 
       Octanol/air (Koa) model:  1.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.6363 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.517 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.184000 E-17 cm3/molecule-sec
      Half-Life =     0.525 Days (at 7E11 mol/cm3)
      Half-Life =     12.593 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.59
      Log Koc:  1.989 

 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 = 0.636 (BCF = 4.325)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      274.5  hours   (11.44 days)
    Half-Life from Model Lake :       3092  hours   (128.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.307           2.44         1000       
   Water     35.4            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0981          3.24e+003    0          
     Persistence Time: 392 hr




                    

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