ChemSpider 2D Image | 3-(5-Methyl-2-furyl)butanal | C9H12O2

3-(5-Methyl-2-furyl)butanal

  • Molecular FormulaC9H12O2
  • Average mass152.190 Da
  • Monoisotopic mass152.083725 Da
  • ChemSpider ID2814830

More details:

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

250-771-4 [EINECS]
2-Furanpropanal, β,5-dimethyl- [ACD/Index Name]
3-(5-Methyl-2-furyl)butanal [ACD/IUPAC Name]
3-(5-Methyl-2-furyl)butanal [German] [ACD/IUPAC Name]
3-(5-Méthyl-2-furyl)butanal [French] [ACD/IUPAC Name]
3-(5-METHYL-2-FURYL)BUTYRALDEHYDE
3-(5-Methylfuran-2-Yl)Butanal
31704-80-0 [RN]
β,5-Dimethyl-2-furanpropanal
3-(5-Methyl-2-furanyl)butanal
More...

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

3307 [DBID]
HMR4SK847T [DBID]
MFCD00209519 [DBID]
UNII:HMR4SK847T [DBID]
W330701_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 172.9±25.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 66.9±15.9 °C
Index of Refraction: 1.468
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.37
ACD/KOC (pH 5.5): 257.46
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.37
ACD/KOC (pH 7.4): 257.46
Polar Surface Area: 30 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 152.4±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.174  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  705.5
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2785.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.939E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -3.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0691
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7355  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7687
   Biowin6 (MITI Non-Linear Model):   0.8942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2611
 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):  21.5 Pa (0.161 mm Hg)
  Log Koa (Koawin est  ): 5.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-007 
       Octanol/air (Koa) model:  1.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-006 
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  1.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.7224 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 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 = 1.123 (BCF = 13.28)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       69.4  hours   (2.892 days)
    Half-Life from Model Lake :      860.5  hours   (35.85 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  percent
    Total to Air:                0.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.101           1.64         1000       
   Water     24.6            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 859 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.174  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  705.5
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2785.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.939E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -3.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0691
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7355  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7687
   Biowin6 (MITI Non-Linear Model):   0.8942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2611
 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):  21.5 Pa (0.161 mm Hg)
  Log Koa (Koawin est  ): 5.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-007 
       Octanol/air (Koa) model:  1.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-006 
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  1.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.7224 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 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 = 1.123 (BCF = 13.28)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       69.4  hours   (2.892 days)
    Half-Life from Model Lake :      860.5  hours   (35.85 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  percent
    Total to Air:                0.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.101           1.64         1000       
   Water     24.6            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 859 hr

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