ChemSpider 2D Image | 2-(Benzyloxy)-5-bromobenzaldehyde | C14H11BrO2

2-(Benzyloxy)-5-bromobenzaldehyde

  • Molecular FormulaC14H11BrO2
  • Average mass291.140 Da
  • Monoisotopic mass289.994232 Da
  • ChemSpider ID640429

More details:

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

121124-94-5 [RN]
2-(Benzyloxy)-5-brombenzaldehyd [German] [ACD/IUPAC Name]
2-(Benzyloxy)-5-bromobenzaldehyde [ACD/IUPAC Name]
2-(Benzyloxy)-5-bromobenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 5-bromo-2-(phenylmethoxy)- [ACD/Index Name]
[121124-94-5] [RN]
2-(Benzyloxy)-5-bromobenzenecarbaldehyde
2-benzyloxy-5-bromo-benzaldehyde
2-Benzyloxy-5-bromobenzaldehyde
5-bromo-2-(phenylmethoxy)benzaldehyde
More...

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

MFCD00046154 [DBID]
ZINC00147912 [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: 405.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 198.9±24.6 °C
    Index of Refraction: 1.630
    Molar Refractivity: 71.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1021.97
    ACD/KOC (pH 5.5): 4963.14
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1021.97
    ACD/KOC (pH 7.4): 4963.14
    Polar Surface Area: 26 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 202.0±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-006  (Modified Grain method)
    Subcooled liquid VP: 5.48E-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):  2.469
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-008  atm-m3/mole
   Group Method:   1.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.472E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -5.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0432
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6294
   Biowin6 (MITI Non-Linear Model):   0.6285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5841
 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):  0.00731 Pa (5.48E-005 mm Hg)
  Log Koa (Koawin est  ): 10.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000411 
       Octanol/air (Koa) model:  0.00575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0318 
       Octanol/air (Koa) model:  0.315 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4501 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1547
      Log Koc:  3.189 

 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 = 2.679 (BCF = 478)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8124  hours   (338.5 days)
    Half-Life from Model Lake : 8.877E+004  hours   (3699 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.229           8.72         1000       
   Water     14.2            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  8.3             8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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