ChemSpider 2D Image | Barceloneic acid A | C16H16O7

Barceloneic acid A

  • Molecular FormulaC16H16O7
  • Average mass320.294 Da
  • Monoisotopic mass320.089600 Da
  • ChemSpider ID8534074

More details:

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

2-Hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methoxyphenoxy]-4-methylbenzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methoxyphenoxy]-4-methylbenzoic acid [ACD/IUPAC Name]
Acide 2-hydroxy-6-[2-hydroxy-6-(hydroxyméthyl)-4-méthoxyphénoxy]-4-méthylbenzoïque [French] [ACD/IUPAC Name]
Barceloneic acid A [Wiki]
Benzoic acid, 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methoxyphenoxy]-4-methyl- [ACD/Index Name]
167875-40-3 [RN]
BRD-K37491730-001-01-8
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL512938/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 522.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 193.0±23.6 °C
Index of Refraction: 1.648
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 223.5±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-013  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  2557
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  935.27 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Benzyl Alcohols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-020  atm-m3/mole
   Group Method:   2.74E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.824E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -17.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4808
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8353
   Biowin6 (MITI Non-Linear Model):   0.7375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9115
 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):  4.23E-009 Pa (3.17E-011 mm Hg)
  Log Koa (Koawin est  ): 19.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  710 
       Octanol/air (Koa) model:  6.01E+006 
   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 = 205.1746 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 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    :  69.93
      Log Koc:  1.845 

 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: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.231E+016  hours   (5.13E+014 days)
    Half-Life from Model Lake : 1.343E+017  hours   (5.597E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       3.47e-008       1.25         1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

Click to predict properties on the Chemicalize site


Advertisement