ChemSpider 2D Image | MFCD00216131 | C17H16O8

MFCD00216131

  • Molecular FormulaC17H16O8
  • Average mass348.304 Da
  • Monoisotopic mass348.084503 Da
  • ChemSpider ID2338324

More details:






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

2-Hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoic acid [ACD/IUPAC Name]
577-64-0 [RN]
Acide 2-hydroxy-6-[4-hydroxy-2-méthoxy-6-(méthoxycarbonyl)phénoxy]-4-méthylbenzoïque [French] [ACD/IUPAC Name]
Antibiotic TAN 1415A
Antibiotic WF 12880A
asterric acid
Benzoic acid, 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxy-, 1-methyl ester [ACD/Index Name]
Dimethylosoic acid
MFCD00216131
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 557.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 203.7±23.6 °C
    Index of Refraction: 1.617
    Molar Refractivity: 86.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 123 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 247.6±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) =  3.34
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  519.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.23E-012  (Modified Grain method)
        Subcooled liquid VP: 1.55E-010 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):  34.16
           log Kow used: 3.34 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.3443 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
           Phenols-acid
           Salicylic Acid-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.36E-017  atm-m3/mole
       Group Method:   1.07E-019  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.650E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.34  (KowWin est)
      Log Kaw used:  -15.255  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.595
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4829
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5792  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7470  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9907
       Biowin6 (MITI Non-Linear Model):   0.8594
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8783
     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):  2.07E-008 Pa (1.55E-010 mm Hg)
      Log Koa (Koawin est  ): 18.595
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  145 
           Octanol/air (Koa) model:  9.66E+005 
       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 = 164.5718 E-12 cm3/molecule-sec
          Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.780 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       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    :  346.2
          Log Koc:  2.539 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.339E-001  L/mol-sec
      Kb Half-Life at pH 8:      59.908  days   
      Kb Half-Life at pH 7:       1.640  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 3.34 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.034E+013  hours   (3.348E+012 days)
        Half-Life from Model Lake : 8.765E+014  hours   (3.652E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.87  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:     9.72  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       8.44e-007       1.56         1000       
       Water     11.9            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.591           8.1e+003     0          
         Persistence Time: 1.82e+003 hr
    
    
    
    
                        

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