Found 660 results

Search term: MF = 'C_{16}H_{15}BrO_{4}'
ChemSpider 2D Image | 2-Bromo-4-methylphenyl 3,4-dimethoxybenzoate | C16H15BrO4

2-Bromo-4-methylphenyl 3,4-dimethoxybenzoate

  • Molecular FormulaC16H15BrO4
  • Average mass351.192 Da
  • Monoisotopic mass350.015350 Da
  • ChemSpider ID1009226

More details:

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

2-Brom-4-methylphenyl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
2-Bromo-4-methylphenyl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
3,4-Diméthoxybenzoate de 2-bromo-4-méthylphényle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, 2-bromo-4-methylphenyl ester [ACD/Index Name]
3,4-Dimethoxy-benzoic acid 2-bromo-4-methyl-phenyl ester

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

ZINC00959492 [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: 479.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 244.0±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1699.26
ACD/KOC (pH 5.5): 7141.95
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1699.26
ACD/KOC (pH 7.4): 7141.95
Polar Surface Area: 45 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 253.3±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-007  (Modified Grain method)
    Subcooled liquid VP: 9.28E-006 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):  1.821
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -6.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9627
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2362  (months      )
   Biowin4 (Primary Survey Model) :   3.5022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6599
   Biowin6 (MITI Non-Linear Model):   0.5119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2605
 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):  0.00124 Pa (9.28E-006 mm Hg)
  Log Koa (Koawin est  ): 10.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  0.00411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0805 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1055 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2342
      Log Koc:  3.370 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.113E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.689  days   
  Kb Half-Life at pH 7:     156.885  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.478 (BCF = 300.6)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.57E+004  hours   (2321 days)
    Half-Life from Model Lake : 6.078E+005  hours   (2.532E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.072           12.2         1000       
   Water     9.5             1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  3.91            1.3e+004     0          
     Persistence Time: 2.5e+003 hr

Click to predict properties on the Chemicalize site


Advertisement