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Search term: 116750-06-2 (Found by approved synonym)
ChemSpider 2D Image | 5-((1,3-Dioxoisoindolin-2-yl)methyl)furan-2-carbaldehyde | C14H9NO4

5-((1,3-Dioxoisoindolin-2-yl)methyl)furan-2-carbaldehyde

  • Molecular FormulaC14H9NO4
  • Average mass255.226 Da
  • Monoisotopic mass255.053162 Da
  • ChemSpider ID240996

More details:

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

116750-06-2 [RN]
2-Furancarboxaldehyde, 5-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]- [ACD/Index Name]
5-((1,3-Dioxoisoindolin-2-yl)methyl)furan-2-carbaldehyde
5-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-2-furaldehyd [German] [ACD/IUPAC Name]
5-[(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)METHYL]-2-FURALDEHYDE [ACD/IUPAC Name]
5-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)méthyl]-2-furaldéhyde [French] [ACD/IUPAC Name]
MFCD02180376 [MDL number]
[116750-06-2] [RN]
117-09-9 [RN]
2-Furancarboxaldehyde,5-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-
More...

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

NSC119558 [DBID]
ZINC00161685 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 454.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.6±27.3 °C
    Index of Refraction: 1.675
    Molar Refractivity: 65.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 7.39
    ACD/KOC (pH 5.5): 145.74
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.39
    ACD/KOC (pH 7.4): 145.74
    Polar Surface Area: 68 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 69.0±3.0 dyne/cm
    Molar Volume: 175.3±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-007 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):  388.2
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  218.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.237E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -9.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9107
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3578
   Biowin6 (MITI Non-Linear Model):   0.1820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3787
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 11.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5968 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  982.8
      Log Koc:  2.992 

 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 = 0.883 (BCF = 7.64)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.074E+008  hours   (8.642E+006 days)
    Half-Life from Model Lake : 2.263E+009  hours   (9.427E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000517        3.69         1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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