ChemSpider 2D Image | 2,4-Dimethoxybenzoicacid | C9H10O4

2,4-Dimethoxybenzoicacid

  • Molecular FormulaC9H10O4
  • Average mass182.173 Da
  • Monoisotopic mass182.057907 Da
  • ChemSpider ID6785

More details:



Featured data source



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

2,4-Dimethoxybenzoesäure [German] [ACD/IUPAC Name]
2,4-Dimethoxybenzoic acid [ACD/IUPAC Name]
2,4-Dimethoxybenzoicacid
91-52-1 [RN]
Acide 2,4-diméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dimethoxy- [ACD/Index Name]
[91-52-1]
2,4-Dimethoxy benzoic acid
2,4-dimethoxylbenzoic acid
202-074-1 [EINECS]
More...

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

38670_FLUKA [DBID]
AI3-27498 [DBID]
D131504_ALDRICH [DBID]
MFCD00002434 [DBID]
NSC 6316 [DBID]
NSC6316 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 313.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 125.8±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: 1.44
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.71
ACD/LogD (pH 7.4): -1.22
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) =  1.69

 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):  0.000143  (Modified Grain method)
    MP  (exp database):  109 deg C
    VP  (exp database):  3.52E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0238 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):  1922
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2232.1 mg/L

 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]:  1.783E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -7.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.500
      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):  3.17 Pa (0.0238 mm Hg)
  Log Koa (Koawin est  ): 9.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-007 
       Octanol/air (Koa) model:  0.000776 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-005 
       Mackay model           :  7.56E-005 
       Octanol/air (Koa) model:  0.0585 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.9924 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.49E-005 (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: 1.69 (estimated)

 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:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.217           2.85         1000       
   Water     32.4            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.0866          3.24e+003    0          
     Persistence Time: 466 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form