ChemSpider 2D Image | 2-Hydroxy-3,4-dimethoxybenzoic acid | C9H10O5

2-Hydroxy-3,4-dimethoxybenzoic acid

  • Molecular FormulaC9H10O5
  • Average mass198.173 Da
  • Monoisotopic mass198.052826 Da
  • ChemSpider ID72036

More details:

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

2-Hydroxy-3,4-dimethoxybenzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-3,4-dimethoxybenzoic acid [ACD/IUPAC Name]
5653-46-3 [RN]
Acide 2-hydroxy-3,4-diméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-3,4-dimethoxy- [ACD/Index Name]
MFCD00016498 [MDL number]
[5653-46-3] [RN]
2 - Hydroxy - 3,4 - dimethoxybenzoicacid
227-096-9 [EINECS]
2-Hydroxy-3,4-dimethoxybenzoes?ure
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
KBio2_001770 [DBID]
KBio2_004338 [DBID]
KBio2_006906 [DBID]
KBio3_002087 [DBID]
KBioGR_002440 [DBID]
KBioSS_001770 [DBID]
NSC37414 [DBID]
SPBio_001921 [DBID]
Spectrum_001290 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 334.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 134.0±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: 2.07
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.13
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) =  1.63

 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):  1799
       log Kow used: 1.63 (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]:  4.218E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -8.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.322
      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  ): 10.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000682 
       Octanol/air (Koa) model:  0.00515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.024 
       Mackay model           :  0.0517 
       Octanol/air (Koa) model:  0.292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.0418 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.069 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    :  12.65
      Log Koc:  1.102 

 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: 1.63 (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:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00104         2.14         1000       
   Water     27.4            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 665 hr

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