ChemSpider 2D Image | 3,5-Dihydroxy-4-{[(1-methyl-3-pyridiniumyl)carbonyl]oxy}benzoate | C14H11NO6

3,5-Dihydroxy-4-{[(1-methyl-3-pyridiniumyl)carbonyl]oxy}benzoate

  • Molecular FormulaC14H11NO6
  • Average mass289.240 Da
  • Monoisotopic mass289.058624 Da
  • ChemSpider ID167689

More details:






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

3,5-Dihydroxy-4-{[(1-methyl-3-pyridiniumyl)carbonyl]oxy}benzoat [German] [ACD/IUPAC Name]
3,5-Dihydroxy-4-{[(1-methyl-3-pyridiniumyl)carbonyl]oxy}benzoate [ACD/IUPAC Name]
3,5-Dihydroxy-4-{[(1-méthyl-3-pyridiniumyl)carbonyl]oxy}benzoate [French] [ACD/IUPAC Name]
Pyridinium, 3-[(4-carboxy-2,6-dihydroxyphenoxy)carbonyl]-1-methyl-, inner salt [ACD/Index Name]
3-((4-Carboxy-2,6-dihydroxyphenoxy)carbonyl)-1-methyl pyridinium, hydroxide, inner salt
3,5-DIHYDROXY-4-{[(1-METHYLPYRIDINIUM-3-YL)CARBONYL]OXY}BENZOATE
36675-57-7 [RN]
41294-04-6 [RN]
Precatorine

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -3.49
ACD/LogD (pH 5.5): -2.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.26
ACD/LogD (pH 7.4): -2.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.35
Polar Surface Area: 111 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-011  (Modified Grain method)
    Subcooled liquid VP: 2.82E-009 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):  3930
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  288.17 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.741E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -17.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1920
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8986  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7475
   Biowin6 (MITI Non-Linear Model):   0.6802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7828
 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):  3.76E-007 Pa (2.82E-009 mm Hg)
  Log Koa (Koawin est  ): 18.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98 
       Octanol/air (Koa) model:  1.61E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.4191 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  655.6
      Log Koc:  2.817 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.448E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.541  days   
  Kb Half-Life at pH 7:      55.409  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+016  hours   (5.322E+014 days)
    Half-Life from Model Lake : 1.393E+017  hours   (5.805E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       7.06e-010       2.22         1000       
   Water     31.4            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 634 hr




                    

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