ChemSpider 2D Image | CHEMBRDG-BB 6719154 | C13H8O4

CHEMBRDG-BB 6719154

  • Molecular FormulaC13H8O4
  • Average mass228.200 Da
  • Monoisotopic mass228.042252 Da
  • ChemSpider ID587835

More details:

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

2-Furancarboxaldehyde, 5-(1,3-dihydro-3-oxo-5-isobenzofuranyl)- [ACD/Index Name]
5-(3-Oxo-1,3-dihydro-2-benzofuran-5-yl)-2-furaldehyd [German] [ACD/IUPAC Name]
5-(3-Oxo-1,3-dihydro-2-benzofuran-5-yl)-2-furaldehyde [ACD/IUPAC Name]
5-(3-Oxo-1,3-dihydro-2-benzofuran-5-yl)-2-furaldéhyde [French] [ACD/IUPAC Name]
5-(3-Oxo-1,3-dihydro-2-benzofuran-5-yl)furan-2-carbaldehyde
5-(3-Oxo-1,3-dihydroisobenzofuran-5-yl)furan-2-carbaldehyde
5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-carbaldehyde
591212-74-7 [RN]
CHEMBRDG-BB 6719154
5-(3-Oxo-1,3-dihydro-isobenzofuran-5-yl)-furan-2-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00037746 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 501.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.9±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 59.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.43
    ACD/KOC (pH 5.5): 410.58
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.43
    ACD/KOC (pH 7.4): 410.58
    Polar Surface Area: 57 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 165.8±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-007  (Modified Grain method)
    Subcooled liquid VP: 7.01E-006 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):  2333
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  416.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.264E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -7.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0977
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8574  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9441  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7738
   Biowin6 (MITI Non-Linear Model):   0.8325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6460
 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):  0.000935 Pa (7.01E-006 mm Hg)
  Log Koa (Koawin est  ): 8.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00321 
       Octanol/air (Koa) model:  5.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.104 
       Mackay model           :  0.204 
       Octanol/air (Koa) model:  0.00411 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1227 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.1
      Log Koc:  2.515 

 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 = 0.314 (BCF = 2.063)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.64E+005  hours   (1.517E+004 days)
    Half-Life from Model Lake : 3.971E+006  hours   (1.655E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0548          6.09         1000       
   Water     32              360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 603 hr

    Click to predict properties on the Chemicalize site


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