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Search term: MF = 'C_{16}H_{13}BrO_{4}'
ChemSpider 2D Image | 2-Bromo-4-formyl-6-methoxyphenyl 4-methylbenzoate | C16H13BrO4

2-Bromo-4-formyl-6-methoxyphenyl 4-methylbenzoate

  • Molecular FormulaC16H13BrO4
  • Average mass349.176 Da
  • Monoisotopic mass347.999725 Da
  • ChemSpider ID670694

More details:

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

2-Brom-4-formyl-6-methoxyphenyl-4-methylbenzoat [German] [ACD/IUPAC Name]
2-Bromo-4-formyl-6-methoxyphenyl 4-methylbenzoate [ACD/IUPAC Name]
4-Méthylbenzoate de 2-bromo-4-formyl-6-méthoxyphényle [French] [ACD/IUPAC Name]
4-Methyl-benzoic acid 2-bromo-4-formyl-6-methoxy-phenyl ester
Benzoic acid, 4-methyl-, 2-bromo-4-formyl-6-methoxyphenyl ester [ACD/Index Name]
(2-bromo-4-formyl-6-methoxyphenyl) 4-methylbenzoate
321969-01-1 [RN]
AC1LG8NH
AGN-PC-0JW4EQ
CTK7H8522
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09288024 [DBID]
BAS 00346291 [DBID]
ZINC00244144 [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: 514.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 265.0±30.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 83.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1539.36
    ACD/KOC (pH 5.5): 6654.20
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1539.36
    ACD/KOC (pH 7.4): 6654.20
    Polar Surface Area: 53 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 241.0±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-007  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  1.386
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.271E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -7.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1164
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8816
   Biowin6 (MITI Non-Linear Model):   0.8187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2846
 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):  0.000467 Pa (3.5E-006 mm Hg)
  Log Koa (Koawin est  ): 11.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00643 
       Octanol/air (Koa) model:  0.137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5272 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  649.6
      Log Koc:  2.813 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.357E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.904  days   
  Kb Half-Life at pH 7:     109.039  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.596 (BCF = 394.3)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.315E+006  hours   (5.479E+004 days)
    Half-Life from Model Lake : 1.435E+007  hours   (5.977E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.00735         9.33         1000       
   Water     10.6            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  4.81            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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