ChemSpider 2D Image | Methyl 2-bromo-4,5-dimethoxybenzoate | C10H11BrO4

Methyl 2-bromo-4,5-dimethoxybenzoate

  • Molecular FormulaC10H11BrO4
  • Average mass275.096 Da
  • Monoisotopic mass273.984070 Da
  • ChemSpider ID2095703

More details:

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

17667-32-2 [RN]
2-Bromo-4,5-diméthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-bromo-4,5-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 2-bromo-4,5-dimethoxybenzoate [ACD/IUPAC Name]
Methyl-2-brom-4,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
Methyl-2-bromo-4,5-dimethoxybenzoate
MFCD00017182 [MDL number]
[17667-32-2] [RN]
17667-33-3 [RN]
5-Bromo-2,1,3-benzoxadiazole [ACD/IUPAC Name]
More...

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

ZINC00161472 [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: 325.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 150.5±26.5 °C
Index of Refraction: 1.529
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.62
ACD/KOC (pH 5.5): 687.84
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.62
ACD/KOC (pH 7.4): 687.84
Polar Surface Area: 45 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 191.5±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000252  (Modified Grain method)
    Subcooled liquid VP: 0.00111 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):  163.9
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  265.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-008  atm-m3/mole
   Group Method:   4.99E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.565E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -5.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9442
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8124
   Biowin6 (MITI Non-Linear Model):   0.8140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9344
 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):  0.148 Pa (0.00111 mm Hg)
  Log Koa (Koawin est  ): 8.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  2.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000732 
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.00227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6388 E-12 cm3/molecule-sec
      Half-Life =     1.897 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.3
      Log Koc:  1.822 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.495E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.024  days   
  Kb Half-Life at pH 7:       2.930  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.120 (BCF = 13.17)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      196.3  hours   (8.179 days)
    Half-Life from Model Lake :       2281  hours   (95.02 days)

 Removal In Wastewater Treatment:
    Total removal:               3.03  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.65  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            45.5         1000       
   Water     24.6            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 906 hr

Click to predict properties on the Chemicalize site


Advertisement