ChemSpider 2D Image | 3,4-Dimethoxybenzoic acid | C9H10O4

3,4-Dimethoxybenzoic acid

  • Molecular FormulaC9H10O4
  • Average mass182.173 Da
  • Monoisotopic mass182.057907 Da
  • ChemSpider ID6854

More details:



Featured data source



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

3,4-Dimethoxybenzoesäure [German] [ACD/IUPAC Name]
3,4-Dimethoxybenzoic acid [ACD/IUPAC Name]
93-07-2 [RN]
Acide 3,4-diméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy- [ACD/Index Name]
(±)-M-Methoxymandelic acid
[93-07-2]
202-215-7 [EINECS]
21150-12-9 [RN]
3,4-Dimethoxy[7-13C]-benzoic Acid
More...

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

94872_FLUKA [DBID]
AIDS018091 [DBID]
AIDS-018091 [DBID]
BRN 0518285 [DBID]
D131806_ALDRICH [DBID]
KBio2_000992 [DBID]
KBio2_003560 [DBID]
KBio2_006128 [DBID]
KBio3_002768 [DBID]
KBioGR_002164 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white to slightly yellow powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 > 800 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A10167
      36/37/38 Alfa Aesar A10167
      GHS07 Biosynth W-100257
      H315; H319; H335 Biosynth W-100257
      H315-H319-H335 Alfa Aesar A10167
      IRRITANT Matrix Scientific 082139
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth W-100257
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10167
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10167
      Warning Biosynth W-100257
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10167
      Xi Abblis Chemicals AB1002355
    • Chemical Class:

      aromatic Microsource [00212140]
    • Drug Status:

      undetermined activity Microsource [00212140]
    • Compound Source:

      Verbascum thapsus, Sabadilla officinalis, Stephania abyssinica Microsource [00212140]
  • Gas Chromatography
    • Retention Index (Kovats):

      1528 (estimated with error: 89) NIST Spectra mainlib_232004, replib_7660
    • Retention Index (Normal Alkane):

      1688 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=> 2C/min=>180C=>10C/min=>250C(5min); CAS no: 93072; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 85, 2005, 1444-1452.) NIST Spectra nist ri
    • Retention Index (Linear):

      1670 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 270 C; End time: 20 min; CAS no: 93072; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alves, R.J.V.; Pinto, A.C.; da Costa, A.V.M.; Rezende, C.M., Zizyphus mauritiana Lam. (Rhamnaceae) and the chemical composition of its floral fecal odor, J. Braz. Chem. Soc., 16(3B), 2005, 654-656.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 302.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 120.9±15.8 °C
Index of Refraction: 1.533
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 16.34
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 150.0±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) =  1.52
    Log Kow (Exper. database match) =  1.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-005  (Modified Grain method)
    MP  (exp database):  180 deg C
    VP  (exp database):  2.47E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00843 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2266
       log Kow used: 1.61 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  500 mg/L (14 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  465 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  492.56 mg/L
    Wat Sol (Exper. database match) =  500.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  465.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-010  atm-m3/mole
   Group Method:   3.01E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.465E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (exp database)
  Log Kaw used:  -7.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1015
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7682  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9631
   Biowin6 (MITI Non-Linear Model):   0.9403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0123
 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):  1.12 Pa (0.00843 mm Hg)
  Log Koa (Koawin est  ): 9.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-006 
       Octanol/air (Koa) model:  0.000646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.64E-005 
       Mackay model           :  0.000213 
       Octanol/air (Koa) model:  0.0491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0667 E-12 cm3/molecule-sec
      Half-Life =     1.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.61 (expkow database)

 Volatilization from Water:
    Henry LC:  3.01E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.626E+004  hours   (1094 days)
    Half-Life from Model Lake : 2.865E+005  hours   (1.194E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  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       0.496           28.3         1000       
   Water     29.4            360          1000       
   Soil      70              720          1000       
   Sediment  0.0745          3.24e+003    0          
     Persistence Time: 586 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form