ChemSpider 2D Image | 3-BROMO-2,6-DIMETHOXYBENZOIC ACID | C9H9BrO4

3-BROMO-2,6-DIMETHOXYBENZOIC ACID

  • Molecular FormulaC9H9BrO4
  • Average mass261.069 Da
  • Monoisotopic mass259.968414 Da
  • ChemSpider ID2055133

More details:

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

3-Brom-2,6-dimethoxybenzoesäure [German] [ACD/IUPAC Name]
3-BROMO-2,6-DIMETHOXYBENZOIC ACID [ACD/IUPAC Name]
73219-89-3 [RN]
Acide 3-bromo-2,6-diméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-2,6-dimethoxy- [ACD/Index Name]
MFCD00052933 [MDL number]
[73219-89-3] [RN]
06B
3-Bromo-2,6-dimethoxybenzoate [ACD/IUPAC Name]
3-Bromo-2,6-dimethoxy-benzoic acid
More...

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

CCRIS 4693 [DBID]
Maybridge1_001596 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A15971
      36/37/38 Alfa Aesar A15971
      H315-H319-H335 Alfa Aesar A15971
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15971
      Warning Alfa Aesar A15971
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15971

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

Density: 1.6±0.1 g/cm3
Boiling Point: 359.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 171.4±27.9 °C
Index of Refraction: 1.566
Molar Refractivity: 54.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.80
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 166.2±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000156 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):  565.7
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  542.95 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 :   1.51E-010  atm-m3/mole
   Group Method:   1.25E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.744E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -8.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9536
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8869
   Biowin6 (MITI Non-Linear Model):   0.8653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1077
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0208 Pa (0.000156 mm Hg)
  Log Koa (Koawin est  ): 10.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000144 
       Octanol/air (Koa) model:  0.00269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00518 
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3479 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00829 (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: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.568E+004  hours   (3153 days)
    Half-Life from Model Lake : 8.258E+005  hours   (3.441E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.104           9.39         1000       
   Water     27.8            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.0898          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


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