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Search term: MF = 'C_{16}H_{13}BrO_{4}'
ChemSpider 2D Image | 5-Bromo-2-ethoxy-4-formylphenyl benzoate | C16H13BrO4

5-Bromo-2-ethoxy-4-formylphenyl benzoate

  • Molecular FormulaC16H13BrO4
  • Average mass349.176 Da
  • Monoisotopic mass347.999725 Da
  • ChemSpider ID777456

More details:

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

5-Brom-2-ethoxy-4-formylphenyl-benzoat [German] [ACD/IUPAC Name]
5-Bromo-2-ethoxy-4-formylphenyl benzoate [ACD/IUPAC Name]
692266-89-0 [RN]
Benzaldehyde, 4-(benzoyloxy)-2-bromo-5-ethoxy- [ACD/Index Name]
Benzoate de 5-bromo-2-éthoxy-4-formylphényle [French] [ACD/IUPAC Name]
MFCD02380276

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

ZINC00463984 [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: 500.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.7±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1915.42
ACD/KOC (pH 5.5): 7781.10
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1915.42
ACD/KOC (pH 7.4): 7781.10
Polar Surface Area: 53 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 241.2±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-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):  1.547
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4098 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.049E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -7.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1898
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8978
   Biowin6 (MITI Non-Linear Model):   0.8519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8051
 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  ): 11.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00643 
       Octanol/air (Koa) model:  0.0995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1251 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.732 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    :  739.8
      Log Koc:  2.869 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.200E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.910  days   
  Kb Half-Life at pH 7:      19.102  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.553 (BCF = 356.9)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.094E+006  hours   (4.559E+004 days)
    Half-Life from Model Lake : 1.194E+007  hours   (4.973E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.00882         9.46         1000       
   Water     10.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.24            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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