ChemSpider 2D Image | Phloroglucinol carboxylic acid | C7H6O5

Phloroglucinol carboxylic acid

  • Molecular FormulaC7H6O5
  • Average mass170.120 Da
  • Monoisotopic mass170.021530 Da
  • ChemSpider ID59891

More details:






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

2,4,6-Trihydroxybenzoesäure [German] [ACD/IUPAC Name]
2,4,6-Trihydroxybenzoic acid [ACD/IUPAC Name]
201-467-5 [EINECS]
3NC0UQ5EMR
83-30-7 [RN]
Acide 2,4,6-trihydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,4,6-trihydroxy- [ACD/Index Name]
MFCD00002453 [MDL number]
Phloroglucinic acid
Phloroglucinol carboxylic acid [Wiki]
More...

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

AI3-15973 [DBID]
AIDS018077 [DBID]
AIDS-018077 [DBID]
BRN 2212148 [DBID]
CCRIS 4693 [DBID]
NSC 36720 [DBID]
NSC36720 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 426.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 225.9±21.1 °C
    Index of Refraction: 1.730
    Molar Refractivity: 38.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): -1.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 98 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 109.3±3.0 dyne/cm
    Molar Volume: 97.3±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) =  1.28
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  373.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  153.48  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.54E-007  (Modified Grain method)
        MP  (exp database):  100 dec deg C
        Subcooled liquid VP: 2.44E-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):  1.868e+004
           log Kow used: 1.28 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1643 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols-acid
           Salicylic Acid-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.94E-013  atm-m3/mole
       Group Method:   8.48E-020  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  5.440E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.28  (KowWin est)
      Log Kaw used:  -11.101  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.381
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1908
       Biowin2 (Non-Linear Model)     :   0.9968
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0802  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7291  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7921
       Biowin6 (MITI Non-Linear Model):   0.8538
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1530
     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):  0.000325 Pa (2.44E-006 mm Hg)
      Log Koa (Koawin est  ): 12.381
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00922 
           Octanol/air (Koa) model:  0.59 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.25 
           Mackay model           :  0.425 
           Octanol/air (Koa) model:  0.979 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 200.9400 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.639 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  64.16
          Log Koc:  1.807 
    
     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: 1.28 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.936E+009  hours   (1.64E+008 days)
        Half-Life from Model Lake : 4.294E+010  hours   (1.789E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.92  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.83  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       4.65e-006       1.28         1000       
       Water     31.8            360          1000       
       Soil      68.1            720          1000       
       Sediment  0.0687          3.24e+003    0          
         Persistence Time: 630 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement