ChemSpider 2D Image | 2-Phenyl-4H-furo[3,2-b]pyrrole-5-carboxylic acid | C13H9NO3

2-Phenyl-4H-furo[3,2-b]pyrrole-5-carboxylic acid

  • Molecular FormulaC13H9NO3
  • Average mass227.215 Da
  • Monoisotopic mass227.058243 Da
  • ChemSpider ID304083

More details:

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

2-Phenyl-4H-furo[3,2-b]pyrrol-5-carbonsäure [German] [ACD/IUPAC Name]
2-Phenyl-4H-furo[3,2-b]pyrrole-5-carboxylic acid [ACD/IUPAC Name]
4H-Furo[3,2-b]pyrrole-5-carboxylic acid, 2-phenyl- [ACD/Index Name]
86345-44-0 [RN]
Acide 2-phényl-4H-furo[3,2-b]pyrrole-5-carboxylique [French] [ACD/IUPAC Name]
[86345-44-0] [RN]
2-Phenyl-4H-furo(3,2-b)pyrrole-5-carboxylic acid
2-Phenyl-4H-furo[3,2-b]pyrrole-5-carboxylicacid
MFCD11868788 [MDL number]

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

AIDS014622 [DBID]
AIDS-014622 [DBID]
NSC 381783 [DBID]
NSC381783 [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: 488.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 249.3±27.3 °C
    Index of Refraction: 1.694
    Molar Refractivity: 62.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 7.46
    ACD/KOC (pH 5.5): 59.13
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.79
    Polar Surface Area: 66 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 162.5±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-008  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  75.26
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.983 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.605E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -10.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9443
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8069  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4707
   Biowin6 (MITI Non-Linear Model):   0.3213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6518
 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):  0.000207 Pa (1.55E-006 mm Hg)
  Log Koa (Koawin est  ): 13.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  5.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.344 
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0940 E-12 cm3/molecule-sec
      Half-Life =     1.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1787
      Log Koc:  3.252 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.442E+008  hours   (2.684E+007 days)
    Half-Life from Model Lake : 7.028E+009  hours   (2.928E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       4.07e-005       36.2         1000       
   Water     16.7            360          1000       
   Soil      83              720          1000       
   Sediment  0.319           3.24e+003    0          
     Persistence Time: 776 hr

    Click to predict properties on the Chemicalize site


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