ChemSpider 2D Image | bufrolin | C18H16N2O6

bufrolin

  • Molecular FormulaC18H16N2O6
  • Average mass356.329 Da
  • Monoisotopic mass356.100830 Da
  • ChemSpider ID65087

More details:






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

1,7-Phenanthroline-2,8-dicarboxylic acid, 6-butyl-1,4,7,10-tetrahydro-4,10-dioxo- [ACD/Index Name]
1,7-phenanthroline-2,8-dicarboxylic acid, 6-butyl-4,10-dihydroxy-
54867-56-0 [RN]
6-butyl-4,10-dihydroxy-1,7-phenanthroline-2,8-dicarboxylic acid
6-Butyl-4,10-dioxo-1,4,7,10-tetrahydro-1,7-phenanthrolin-2,8-dicarbonsäure [German] [ACD/IUPAC Name]
6-Butyl-4,10-dioxo-1,4,7,10-tetrahydro-1,7-phenanthroline-2,8-dicarboxylic acid [ACD/IUPAC Name]
Acide 6-butyl-4,10-dioxo-1,4,7,10-tétrahydro-1,7-phénanthroline-2,8-dicarboxylique [French] [ACD/IUPAC Name]
bufrolina [Spanish] [INN]
bufroline [French] [INN]
More...

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

3901 [DBID]
46C1PX266N [DBID]
ICI-74917 [DBID]
UNII:46C1PX266N [DBID]
UNII-46C1PX266N [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 609.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 322.5±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.82
    ACD/LogD (pH 5.5): -1.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 133 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 70.0±3.0 dyne/cm
    Molar Volume: 241.1±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) =  0.65
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  607.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  262.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.18E-013  (Modified Grain method)
        Subcooled liquid VP: 4.74E-011 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):  3930
           log Kow used: 0.65 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  178.08 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.25E-023  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.408E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.65  (KowWin est)
      Log Kaw used:  -20.877  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.527
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4325
       Biowin2 (Non-Linear Model)     :   0.0446
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0496  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0441  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0014
       Biowin6 (MITI Non-Linear Model):   0.0047
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8394
     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):  6.32E-009 Pa (4.74E-011 mm Hg)
      Log Koa (Koawin est  ): 21.527
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  475 
           Octanol/air (Koa) model:  8.26E+008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  20.0027 E-12 cm3/molecule-sec
          Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.417 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
          Half-Life =     3.274 Days (at 7E11 mol/cm3)
          Half-Life =     78.583 Hrs
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  80.67
          Log Koc:  1.907 
    
     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: 0.65 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.25E-023 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.401E+019  hours   (1.417E+018 days)
        Half-Life from Model Lake :  3.71E+020  hours   (1.546E+019 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       2.54e-011       11           1000       
       Water     36.8            360          1000       
       Soil      63.1            720          1000       
       Sediment  0.0702          3.24e+003    0          
         Persistence Time: 594 hr
    
    
    
    
                        

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