ChemSpider 2D Image | 5-(4-Methyl-2-nitrophenyl)-2-furoic acid | C12H9NO5

5-(4-Methyl-2-nitrophenyl)-2-furoic acid

  • Molecular FormulaC12H9NO5
  • Average mass247.204 Da
  • Monoisotopic mass247.048065 Da
  • ChemSpider ID599758

More details:






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

2-Furancarboxylic acid, 5-(4-methyl-2-nitrophenyl)- [ACD/Index Name]
5-(4-Methyl-2-nitrophenyl)-2-furoesäure [German] [ACD/IUPAC Name]
5-(4-Methyl-2-nitrophenyl)-2-furoic acid [ACD/IUPAC Name]
5-(4-Methyl-2-nitro-phenyl)-furan-2-carboxylic acid
55377-91-8 [RN]
Acide 5-(4-méthyl-2-nitrophényl)-2-furoïque [French] [ACD/IUPAC Name]
5-(4-Methyl-2-nitrophenyl)-2-furancarboxylic acid
5-(4-METHYL-2-NITROPHENYL)-2-FURANCARBOXYLICACID
5-(4-methyl-2-nitrophenyl)-2-furoicacid
5-(4-methyl-2-nitrophenyl)furan-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

447838_ALDRICH [DBID]
NSC 620336 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 443.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 222.0±28.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.62
    ACD/LogD (pH 7.4): -0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 178.2±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) =  3.13
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  414.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  172.57  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.11E-007  (Modified Grain method)
        Subcooled liquid VP: 3.73E-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):  21.39
           log Kow used: 3.13 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  14.927 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 :   3.62E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.688E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.13  (KowWin est)
      Log Kaw used:  -8.830  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.960
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5563
       Biowin2 (Non-Linear Model)     :   0.4973
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4963  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3219  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2486
       Biowin6 (MITI Non-Linear Model):   0.0250
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0387
     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):  0.000497 Pa (3.73E-006 mm Hg)
      Log Koa (Koawin est  ): 11.960
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00603 
           Octanol/air (Koa) model:  0.224 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.179 
           Mackay model           :  0.325 
           Octanol/air (Koa) model:  0.947 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  20.3694 E-12 cm3/molecule-sec
          Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.301 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.252 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  565.9
          Log Koc:  2.753 
    
     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: 3.13 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.543E+007  hours   (1.06E+006 days)
        Half-Life from Model Lake : 2.774E+008  hours   (1.156E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.96  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.83  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       0.000351        12.6         1000       
       Water     12.4            900          1000       
       Soil      87.2            1.8e+003     1000       
       Sediment  0.379           8.1e+003     0          
         Persistence Time: 1.8e+003 hr
    
    
    
    
                        

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