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]
Phloroglucinic acid
Phloroglucinol carboxylic acid [Wiki]
Phloroglucinolcarboxylic acid
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]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-20661]
    • Safety:

      20/21/22 Novochemy [NC-20661]
      20/21/36/37/39 Novochemy [NC-20661]
      GHS07 Biosynth W-104148
      GHS07; GHS09 Novochemy [NC-20661]
      H304; H332; H403 Novochemy [NC-20661]
      H315; H319; H335 Biosynth W-104148
      P261; P305+P351+P338 Biosynth W-104148
      P309+P311; P211; P242 Novochemy [NC-20661]
      R22 Novochemy [NC-20661]
      Warning Biosynth W-104148
      Warning Novochemy [NC-20661]
  • Gas Chromatography
    • Retention Index (Kovats):

      1812 (estimated with error: 89) NIST Spectra mainlib_231422, replib_134173
    • Retention Index (Normal Alkane):

      1728 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 140 C; CAS no: 83307; Active phase: Apieson L; Carrier gas: Nitrogen; Substrate: Chromosorb W HMDS (60-80 mesh); Data type: Normal alkane RI; Authors: Hedin, P.A.; Minyard, J.P.; Thompson, A.C., Chromatographic and spectral analysis of phenolic acids and related compounds, J. Chromatogr., 30, 1967, 43-53.) NIST Spectra nist ri

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

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




                    

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