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ChemSpider 2D Image | 3-Bromo-4-[(2-fluorobenzyl)oxy]-5-methoxybenzaldehyde | C15H12BrFO3

3-Bromo-4-[(2-fluorobenzyl)oxy]-5-methoxybenzaldehyde

  • Molecular FormulaC15H12BrFO3
  • Average mass339.156 Da
  • Monoisotopic mass337.995392 Da
  • ChemSpider ID498516

More details:

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

3-Brom-4-[(2-fluorbenzyl)oxy]-5-methoxybenzaldehyd [German] [ACD/IUPAC Name]
3-Bromo-4-[(2-fluorobenzyl)oxy]-5-methoxybenzaldehyde [ACD/IUPAC Name]
3-Bromo-4-[(2-fluorobenzyl)oxy]-5-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-bromo-4-(2-fluorobenzyloxy)-5-methoxy-
Benzaldehyde, 3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxy- [ACD/Index Name]
384857-26-5 [RN]
3-Bromo-4-[(2-fluorobenzyl)-oxy]-5-methoxybenzaldehyde
3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxybenzaldehyde
MFCD02604546 [MDL number]
VS-07656

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

ZINC00037154 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 425.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.2±27.3 °C
Index of Refraction: 1.598
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 630.86
ACD/KOC (pH 5.5): 3513.96
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 630.86
ACD/KOC (pH 7.4): 3513.96
Polar Surface Area: 36 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 230.2±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-006  (Modified Grain method)
    Subcooled liquid VP: 1.72E-005 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):  2.043
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-009  atm-m3/mole
   Group Method:   2.81E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.403E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -7.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2142
   Biowin2 (Non-Linear Model)     :   0.0879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8128  (months      )
   Biowin4 (Primary Survey Model) :   3.5692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6832
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6552
 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):  0.00229 Pa (1.72E-005 mm Hg)
  Log Koa (Koawin est  ): 11.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00131 
       Octanol/air (Koa) model:  0.0482 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0451 
       Mackay model           :  0.0947 
       Octanol/air (Koa) model:  0.794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3200 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1858
      Log Koc:  3.269 

 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 = 2.498 (BCF = 314.9)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3839  hours   (160 days)
    Half-Life from Model Lake : 4.203E+004  hours   (1751 days)

 Removal In Wastewater Treatment:
    Total removal:              37.36  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.17            7.94         1000       
   Water     12.4            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  5.33            1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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