ChemSpider 2D Image | 5-Bromo-2-(3-pyridinylmethoxy)benzaldehyde | C13H10BrNO2

5-Bromo-2-(3-pyridinylmethoxy)benzaldehyde

  • Molecular FormulaC13H10BrNO2
  • Average mass292.128 Da
  • Monoisotopic mass290.989471 Da
  • ChemSpider ID11854438

More details:

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

5-Brom-2-(3-pyridinylmethoxy)benzaldehyd [German] [ACD/IUPAC Name]
5-Bromo-2-(3-pyridinylmethoxy)benzaldehyde [ACD/IUPAC Name]
5-Bromo-2-(3-pyridinylméthoxy)benzaldéhyde [French] [ACD/IUPAC Name]
5-bromo-2-(pyridin-3-ylmethoxy)benzaldehyde
892873-56-2 [RN]
Benzaldehyde, 5-bromo-2-(3-pyridinylmethoxy)- [ACD/Index Name]
[892873-56-2] [RN]
50882-29-6 [RN]
5-bromo-2-(3-pyridylmethoxy)benzaldehyde
5-Bromo-2-(pyridin-3-ylmethoxy)-benzaldehyde
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 434.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.4±25.9 °C
    Index of Refraction: 1.636
    Molar Refractivity: 70.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 103.29
    ACD/KOC (pH 5.5): 938.59
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.60
    ACD/KOC (pH 7.4): 1023.19
    Polar Surface Area: 39 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 195.2±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-006  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  503.2
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  755.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-011  atm-m3/mole
   Group Method:   1.38E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.337E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -8.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7601
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1676  (months      )
   Biowin4 (Primary Survey Model) :   3.5278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5848
   Biowin6 (MITI Non-Linear Model):   0.4793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1024
 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):  0.00541 Pa (4.06E-005 mm Hg)
  Log Koa (Koawin est  ): 12.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000554 
       Octanol/air (Koa) model:  0.285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0196 
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5244 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.031 (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 = 1.764 (BCF = 58.12)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.251E+006  hours   (3.021E+005 days)
    Half-Life from Model Lake : 7.911E+007  hours   (3.296E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.000698        10.1         1000       
   Water     9.94            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.404           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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