ChemSpider 2D Image | 2-Ethyl-1-benzofuran-3-carbaldehyde | C11H10O2

2-Ethyl-1-benzofuran-3-carbaldehyde

  • Molecular FormulaC11H10O2
  • Average mass174.196 Da
  • Monoisotopic mass174.068085 Da
  • ChemSpider ID2411419

More details:






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

2-Ethyl-1-benzofuran-3-carbaldehyd [German] [ACD/IUPAC Name]
2-Ethyl-1-benzofuran-3-carbaldehyde [ACD/IUPAC Name]
2-Éthyl-1-benzofurane-3-carbaldéhyde [French] [ACD/IUPAC Name]
3-Benzofurancarboxaldehyde, 2-ethyl- [ACD/Index Name]
[10035-41-3]
10035-41-3 [RN]
2-Ethyl-3-benzofurancarboxaldehyde
2-Ethyl-3-formylbenzofuran
2-Ethyl-4-nitro-1,3-benzoxazole [ACD/IUPAC Name]
2-ethylbenzo[b]furan-3-carbaldehyde
More...

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

MFCD01823092 [DBID]
BAS 10150379 [DBID]
ZINC04218308 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 279.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 125.5±14.5 °C
Index of Refraction: 1.616
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.33
ACD/KOC (pH 5.5): 1073.36
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.33
ACD/KOC (pH 7.4): 1073.36
Polar Surface Area: 30 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 150.8±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000806  (Modified Grain method)
    Subcooled liquid VP: 0.00253 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):  90.27
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.047E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -4.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0039
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7617  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5829
   Biowin6 (MITI Non-Linear Model):   0.6492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3756
 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):  0.337 Pa (0.00253 mm Hg)
  Log Koa (Koawin est  ): 7.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-006 
       Octanol/air (Koa) model:  6.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000321 
       Mackay model           :  0.000711 
       Octanol/air (Koa) model:  0.000487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5033 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  641.5
      Log Koc:  2.807 

 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 = 1.837 (BCF = 68.65)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      403.8  hours   (16.83 days)
    Half-Life from Model Lake :       4516  hours   (188.2 days)

 Removal In Wastewater Treatment:
    Total removal:               9.16  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.548           5.77         1000       
   Water     24.7            360          1000       
   Soil      74              720          1000       
   Sediment  0.721           3.24e+003    0          
     Persistence Time: 465 hr




                    

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