ChemSpider 2D Image | 4-Bromo-3-methoxybenzoic acid | C8H7BrO3

4-Bromo-3-methoxybenzoic acid

  • Molecular FormulaC8H7BrO3
  • Average mass231.043 Da
  • Monoisotopic mass229.957855 Da
  • ChemSpider ID10672918

More details:

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

4-Brom-3-methoxybenzoesäure [German] [ACD/IUPAC Name]
4-Bromo-3-methoxybenzoic acid [ACD/IUPAC Name]
56256-14-5 [RN]
Acide 4-bromo-3-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-3-methoxy- [ACD/Index Name]
MFCD08436017 [MDL number]
[56256-14-5] [RN]
1620677-57-7 [RN]
17467-35-5 [RN]
2-Bromo-5-carboxyanisole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 333.7±27.0 °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: 155.6±23.7 °C
    Index of Refraction: 1.584
    Molar Refractivity: 47.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 2.85
    ACD/KOC (pH 5.5): 25.10
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.10
    Polar Surface Area: 47 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 142.1±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000613 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):  111.6
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.33 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 :   2.56E-009  atm-m3/mole
   Group Method:   1.54E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.702E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -6.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8360
   Biowin2 (Non-Linear Model)     :   0.9382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7888
   Biowin6 (MITI Non-Linear Model):   0.8184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9138
 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):  0.0817 Pa (0.000613 mm Hg)
  Log Koa (Koawin est  ): 9.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E-005 
       Octanol/air (Koa) model:  0.00166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00132 
       Mackay model           :  0.00293 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0310 E-12 cm3/molecule-sec
      Half-Life =     3.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.05
      Log Koc:  1.232 

 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: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.779E+004  hours   (2408 days)
    Half-Life from Model Lake : 6.306E+005  hours   (2.627E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.111           84.7         1000       
   Water     13.9            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.229           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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