ChemSpider 2D Image | 2,3-DIHYDRO-1-BENZOFURAN-7-CARBALDEHYDE | C9H8O2

2,3-DIHYDRO-1-BENZOFURAN-7-CARBALDEHYDE

  • Molecular FormulaC9H8O2
  • Average mass148.159 Da
  • Monoisotopic mass148.052429 Da
  • ChemSpider ID2073902

More details:

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

196799-45-8 [RN]
2,3-Dihydro-1-benzofuran-7-carbaldehyd [German] [ACD/IUPAC Name]
2,3-DIHYDRO-1-BENZOFURAN-7-CARBALDEHYDE [ACD/IUPAC Name]
2,3-Dihydro-1-benzofurane-7-carbaldéhyde [French] [ACD/IUPAC Name]
7-Benzofurancarboxaldehyde, 2,3-dihydro- [ACD/Index Name]
[196799-45-8] [RN]
2,3-DIHYDRO-1-benzo[b]furan-7-CARBALDEHYDE
2,3-Dihydro-1-benzofuran-7-carboxaldehyde
2,3-Dihydro-1-benzofuran-7-carboxaldehyde, 2,3-Dihydro-7-formyl-1-benzofuran
2,3-Dihydro-1-benzofuran-7-carboxaldehyde; 2,3-Dihydro-7-formyl-1-benzofuran
More...

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

MFCD06200853 [DBID]
CCRIS 4693 [DBID]
ZINC04277231 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 277.6±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.6±3.0 kJ/mol
    Flash Point: 133.3±17.8 °C
    Index of Refraction: 1.613
    Molar Refractivity: 42.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.74
    ACD/KOC (pH 5.5): 261.59
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.74
    ACD/KOC (pH 7.4): 261.59
    Polar Surface Area: 26 Å2
    Polarizability: 16.7±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 121.2±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0149  (Modified Grain method)
    Subcooled liquid VP: 0.0236 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):  970.8
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  961.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-007  atm-m3/mole
   Group Method:   2.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.992E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -4.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1482
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7611  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8392  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8667
   Biowin6 (MITI Non-Linear Model):   0.9420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6086
 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):  3.15 Pa (0.0236 mm Hg)
  Log Koa (Koawin est  ): 7.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-007 
       Octanol/air (Koa) model:  2.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-005 
       Mackay model           :  7.63E-005 
       Octanol/air (Koa) model:  0.000211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0826 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.67
      Log Koc:  1.660 

 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 = 1.014 (BCF = 10.33)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      243.6  hours   (10.15 days)
    Half-Life from Model Lake :       2760  hours   (115 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.82            8            1000       
   Water     29.3            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 431 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0149  (Modified Grain method)
    Subcooled liquid VP: 0.0236 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):  970.8
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  961.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-007  atm-m3/mole
   Group Method:   2.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.992E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -4.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1482
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7611  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8392  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8667
   Biowin6 (MITI Non-Linear Model):   0.9420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6086
 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):  3.15 Pa (0.0236 mm Hg)
  Log Koa (Koawin est  ): 7.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-007 
       Octanol/air (Koa) model:  2.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-005 
       Mackay model           :  7.63E-005 
       Octanol/air (Koa) model:  0.000211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0826 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.67
      Log Koc:  1.660 

 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 = 1.014 (BCF = 10.33)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      243.6  hours   (10.15 days)
    Half-Life from Model Lake :       2760  hours   (115 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.82            8            1000       
   Water     29.3            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 431 hr

    Click to predict properties on the Chemicalize site


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