ChemSpider 2D Image | Methyl 3-bromo-4-hydroxybenzoate | C8H7BrO3

Methyl 3-bromo-4-hydroxybenzoate

  • Molecular FormulaC8H7BrO3
  • Average mass231.043 Da
  • Monoisotopic mass229.957855 Da
  • ChemSpider ID3965598

More details:

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

29415-97-2 [RN]
3-Bromo-4-hydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-4-hydroxy-, methyl ester [ACD/Index Name]
Methyl 3-bromo-4-hydroxybenzoate [ACD/IUPAC Name]
Methyl-3-brom-4-hydroxybenzoat [German] [ACD/IUPAC Name]
[29415-97-2] [RN]
3-Bromo-4-hydroxybenzoic acid methyl ester
3-Bromo-4-hydroxy-benzoic acid methyl ester
AC1NGRPT
AC1Q42Z8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06203850 [DBID]
CCRIS 4693 [DBID]
ICCB1_000055 [DBID]
PubChem Substance ID 24859066 [DBID]
ZINC08106108 [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: 283.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 125.0±21.8 °C
Index of Refraction: 1.585
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: 2.76
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 76.44
ACD/KOC (pH 5.5): 765.52
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 16.75
ACD/KOC (pH 7.4): 167.77
Polar Surface Area: 47 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 141.9±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000239  (Modified Grain method)
    Subcooled liquid VP: 0.000872 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):  391.2
       log Kow used: 2.89 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  158 mg/L (30 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1095.6 mg/L
    Wat Sol (Exper. database match) =  158.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-009  atm-m3/mole
   Group Method:   9.30E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.857E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -7.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8172
   Biowin2 (Non-Linear Model)     :   0.9543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6246
   Biowin6 (MITI Non-Linear Model):   0.6620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7228
 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):  0.116 Pa (0.000872 mm Hg)
  Log Koa (Koawin est  ): 10.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-005 
       Octanol/air (Koa) model:  0.00324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000931 
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4265 E-12 cm3/molecule-sec
      Half-Life =     3.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.6
      Log Koc:  2.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.809E-002  L/mol-sec
  Kb Half-Life at pH 8:     210.612  days   
  Kb Half-Life at pH 7:       5.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.523 (BCF = 33.32)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.569E+005  hours   (3.987E+004 days)
    Half-Life from Model Lake : 1.044E+007  hours   (4.35E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.00718         74.9         1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.239           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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