ChemSpider 2D Image | Furylacrolein | C7H6O2

Furylacrolein

  • Molecular FormulaC7H6O2
  • Average mass122.121 Da
  • Monoisotopic mass122.036781 Da
  • ChemSpider ID11674

More details:






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

210-785-3 [EINECS]
2-Furanacrolein
2-Propenal, 3-(2-furanyl)- [ACD/Index Name]
3-(2-Furanyl)-2-propenal
3-(2-Furyl)-2-propenal
3-(2-Furyl)acrylaldehyd [German] [ACD/IUPAC Name]
3-(2-Furyl)acrylaldehyde [ACD/IUPAC Name]
3-(2-Furyl)acrylaldéhyde [French] [ACD/IUPAC Name]
3-(2-Furyl)prop-2-enal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_001734 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 241.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 99.4±0.0 °C
Index of Refraction: 1.539
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.93
ACD/KOC (pH 5.5): 124.49
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.93
ACD/KOC (pH 7.4): 124.49
Polar Surface Area: 30 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 110.5±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) =  1.19
    Log Kow (Exper. database match) =  1.15
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.252  (Modified Grain method)
    MP  (exp database):  54 deg C
    BP  (exp database):  135 @ 14 mm Hg deg C
    Subcooled liquid VP: 0.467 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):  1.027e+004
       log Kow used: 1.15 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.943E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (exp database)
  Log Kaw used:  -4.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9740
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9516  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8682  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7972
   Biowin6 (MITI Non-Linear Model):   0.8967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5253
 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):  62.3 Pa (0.467 mm Hg)
  Log Koa (Koawin est  ): 5.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-008 
       Octanol/air (Koa) model:  5.3E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-006 
       Mackay model           :  3.85E-006 
       Octanol/air (Koa) model:  4.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1303 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.7143 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.731 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.673 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): 2.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.26
      Log Koc:  1.780 

 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 = 0.185 (BCF = 1.533)
       log Kow used: 1.15 (expkow database)

 Volatilization from Water:
    Henry LC:  1.6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      405.5  hours   (16.9 days)
    Half-Life from Model Lake :       4516  hours   (188.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.466           3.39         1000       
   Water     42.8            360          1000       
   Soil      56.7            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 358 hr




                    

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