ChemSpider 2D Image | 4H-Furo[3,2-b]pyrrole-5-carboxylic acid | C7H5NO3

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

  • Molecular FormulaC7H5NO3
  • Average mass151.120 Da
  • Monoisotopic mass151.026947 Da
  • ChemSpider ID5484019

More details:

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

4H-Furo[3,2-b]pyrrol-5-carbonsäure [German] [ACD/IUPAC Name]
4H-Furo[3,2-b]pyrrole-5-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
67268-37-5 [RN]
Acide 4H-furo[3,2-b]pyrrole-5-carboxylique [French] [ACD/IUPAC Name]
MFCD07368660 [MDL number]
1-isopropoxycarbonyloxyethyl 7-[[2-methoxyimino-2-(2-methylthiazol-4-yl)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;Cefpodoxime proxetil
4H - Furo[3,2 - b]pyrrole - 5 - carboxylic acid
4H-Furo[3,2-b]pyrrole-5-carboxylic acid (9CI)
4H-Furo[3,2-b]pyrrole-5-carboxylicacid
4P5
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 384.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 186.0±22.3 °C
    Index of Refraction: 1.705
    Molar Refractivity: 37.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.75
    ACD/LogD (pH 7.4): -1.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 75.8±3.0 dyne/cm
    Molar Volume: 97.2±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000372 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):  5753
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5638.5 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 :   1.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.559E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -9.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8525
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9531  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6642
   Biowin6 (MITI Non-Linear Model):   0.7248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8154
 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):  0.0496 Pa (0.000372 mm Hg)
  Log Koa (Koawin est  ): 10.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E-005 
       Octanol/air (Koa) model:  0.00689 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00218 
       Mackay model           :  0.00482 
       Octanol/air (Koa) model:  0.355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8524 E-12 cm3/molecule-sec
      Half-Life =     2.776 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0035 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.31
      Log Koc:  1.675 

 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: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.043E+007  hours   (1.685E+006 days)
    Half-Life from Model Lake : 4.411E+008  hours   (1.838E+007 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       0.000385        66.6         1000       
   Water     31.5            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 633 hr

    Click to predict properties on the Chemicalize site


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