ChemSpider 2D Image | Barceloneic acid B | C16H14O8

Barceloneic acid B

  • Molecular FormulaC16H14O8
  • Average mass334.278 Da
  • Monoisotopic mass334.068878 Da
  • ChemSpider ID8580060

More details:






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

2-(2-Carboxy-3-hydroxy-5-methylphenoxy)-3-hydroxy-5-methoxybenzoesäure [German] [ACD/IUPAC Name]
2-(2-Carboxy-3-hydroxy-5-methylphenoxy)-3-hydroxy-5-methoxybenzoic acid [ACD/IUPAC Name]
Acide 2-(2-carboxy-3-hydroxy-5-méthylphénoxy)-3-hydroxy-5-méthoxybenzoïque [French] [ACD/IUPAC Name]
Barceloneic acid B [Wiki]
Benzoic acid, 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-3-hydroxy-5-methoxy- [ACD/Index Name]
167875-41-4 [RN]
BENZOICACID, 2-(2-CARBOXY-3-HYDROXY-5-METHYLPHENOXY)-3-HYDROXY-5-METHOXY-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 538.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 199.3±23.6 °C
Index of Refraction: 1.658
Molar Refractivity: 81.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 71.9±3.0 dyne/cm
Molar Volume: 222.2±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-014  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  265.9
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.366 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 :   4.25E-020  atm-m3/mole
   Group Method:   2.68E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -17.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4922
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0652
   Biowin6 (MITI Non-Linear Model):   0.8998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0516
 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):  2.16E-009 Pa (1.62E-011 mm Hg)
  Log Koa (Koawin est  ): 20.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+003 
       Octanol/air (Koa) model:  3.47E+007 
   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 = 183.8519 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 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    :  3649
      Log Koc:  3.562 

 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: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.519E+016  hours   (1.049E+015 days)
    Half-Life from Model Lake : 2.748E+017  hours   (1.145E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       3.12e-008       1.4          1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

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