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Search term: MF = 'C_{16}H_{15}BrO_{4}'
ChemSpider 2D Image | 4-(Benzyloxy)-3-bromo-5-ethoxybenzoic acid | C16H15BrO4

4-(Benzyloxy)-3-bromo-5-ethoxybenzoic acid

  • Molecular FormulaC16H15BrO4
  • Average mass351.192 Da
  • Monoisotopic mass350.015350 Da
  • ChemSpider ID1058039

More details:

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

4-(Benzyloxy)-3-brom-5-ethoxybenzoesäure [German] [ACD/IUPAC Name]
4-(Benzyloxy)-3-bromo-5-ethoxybenzoic acid [ACD/IUPAC Name]
Acide 4-(benzyloxy)-3-bromo-5-éthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-5-ethoxy-4-(phenylmethoxy)- [ACD/Index Name]
3-bromo-5-ethoxy-4-phenylmethoxybenzoic acid
4-Benzyloxy-3-bromo-5-ethoxy-benzoic acid
712319-35-2 [RN]
AC1LO9XN
AGN-PC-0K2Q8P
AKOS002343754
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 458.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 230.9±28.7 °C
    Index of Refraction: 1.601
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 65.84
    ACD/KOC (pH 5.5): 256.39
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 2.41
    ACD/KOC (pH 7.4): 9.37
    Polar Surface Area: 56 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 243.4±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-008  (Modified Grain method)
    Subcooled liquid VP: 7.46E-007 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):  0.7069
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17189 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-011  atm-m3/mole
   Group Method:   2.18E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -9.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0388
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6532
   Biowin6 (MITI Non-Linear Model):   0.5361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9469
 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):  9.95E-005 Pa (7.46E-007 mm Hg)
  Log Koa (Koawin est  ): 13.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  15.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.521 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4303 E-12 cm3/molecule-sec
      Half-Life =     0.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  919.4
      Log Koc:  2.963 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.033E+006  hours   (2.097E+005 days)
    Half-Life from Model Lake : 5.491E+007  hours   (2.288E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.00359         12.6         1000       
   Water     9.74            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  9.37            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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