ChemSpider 2D Image | 2-HYDROXY-4,6-DIMETHOXYBENZOIC ACID | C9H10O5

2-HYDROXY-4,6-DIMETHOXYBENZOIC ACID

  • Molecular FormulaC9H10O5
  • Average mass198.173 Da
  • Monoisotopic mass198.052826 Da
  • ChemSpider ID69118

More details:

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

2-Hydroxy-4,6-dimethoxybenzoesäure [German] [ACD/IUPAC Name]
2-HYDROXY-4,6-DIMETHOXYBENZOIC ACID [ACD/IUPAC Name]
3187-19-7 [RN]
Acide 2-hydroxy-4,6-diméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-4,6-dimethoxy- [ACD/Index Name]
MFCD00013977 [MDL number]
[3187-19-7] [RN]
2,5-Bis(3-chlorophenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
221-683-3 [EINECS]
2-HYDROXY-4,6-DIMETHOXYBENZOICACID
More...

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

NSC151975 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar L01388
      36/37/38 Alfa Aesar L01388
      H315-H319-H335 Alfa Aesar L01388
      IRRITANT Alfa Aesar L01388
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L01388
      Warning Alfa Aesar L01388
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L01388

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

Density: 1.3±0.1 g/cm3
Boiling Point: 371.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 151.1±21.4 °C
Index of Refraction: 1.566
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 148.4±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-006  (Modified Grain method)
    Subcooled liquid VP: 3.3E-005 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):  6639
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1154.5 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 :   4.97E-011  atm-m3/mole
   Group Method:   3.70E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.143E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -8.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2097
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7892  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7635  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9715
   Biowin6 (MITI Non-Linear Model):   0.9348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1884
 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):  0.0044 Pa (3.3E-005 mm Hg)
  Log Koa (Koawin est  ): 10.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000682 
       Octanol/air (Koa) model:  0.0054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.024 
       Mackay model           :  0.0517 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3192 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.39
      Log Koc:  1.093 

 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: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.658E+007  hours   (6.91E+005 days)
    Half-Life from Model Lake : 1.809E+008  hours   (7.538E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.00103         1.27         1000       
   Water     27.2            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 666 hr

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