ChemSpider 2D Image | Methyl 3-bromo-4-methylbenzoate | C9H9BrO2

Methyl 3-bromo-4-methylbenzoate

  • Molecular FormulaC9H9BrO2
  • Average mass229.071 Da
  • Monoisotopic mass227.978592 Da
  • ChemSpider ID5378776

More details:

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

104901-43-1 [RN]
3-Bromo-4-méthylbenzoate de méthyle [French] [ACD/IUPAC Name]
3-Bromo-p-toluic acid methyl ester
Benzoic acid, 3-bromo-4-methyl-, methyl ester [ACD/Index Name]
ER B1 EVO1 [WLN]
Methyl 3-bromo-4-methylbenzoate [ACD/IUPAC Name]
Methyl-3-brom-4-methylbenzoat [German] [ACD/IUPAC Name]
2-Bromo-4-(methoxycarbonyl)toluene
3-bromo-4-methyl-benzoic acid methyl ester
3-Bromo-4-methylbenzoic acid methyl ester
More...

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

CCRIS 4693 [DBID]
ZINC02516933 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 266.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 115.2±21.8 °C
Index of Refraction: 1.545
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 185.46
ACD/KOC (pH 5.5): 1462.94
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 185.46
ACD/KOC (pH 7.4): 1462.94
Polar Surface Area: 26 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 159.8±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00699  (Modified Grain method)
    Subcooled liquid VP: 0.0135 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):  50.07
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-005  atm-m3/mole
   Group Method:   8.10E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.208E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -3.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7570
   Biowin2 (Non-Linear Model)     :   0.9390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6077
   Biowin6 (MITI Non-Linear Model):   0.6337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2703
 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):  1.8 Pa (0.0135 mm Hg)
  Log Koa (Koawin est  ): 6.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-006 
       Octanol/air (Koa) model:  7.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-005 
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  5.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8223 E-12 cm3/molecule-sec
      Half-Life =    13.007 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-005 (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 :  1.216E-001  L/mol-sec
  Kb Half-Life at pH 8:      65.991  days   
  Kb Half-Life at pH 7:       1.807  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.814 (BCF = 65.23)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      110.9  hours   (4.623 days)
    Half-Life from Model Lake :       1337  hours   (55.72 days)

 Removal In Wastewater Treatment:
    Total removal:               9.16  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.60  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.51            312          1000       
   Water     18              900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.758           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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