ChemSpider 2D Image | 4-Benzyloxy-3-bromo-5-methoxy-benzaldehyde | C15H13BrO3

4-Benzyloxy-3-bromo-5-methoxy-benzaldehyde

  • Molecular FormulaC15H13BrO3
  • Average mass321.166 Da
  • Monoisotopic mass320.004791 Da
  • ChemSpider ID587478

More details:

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

2556-04-9 [RN]
4-(Benzyloxy)-3-brom-5-methoxybenzaldehyd [German] [ACD/IUPAC Name]
4-(Benzyloxy)-3-bromo-5-methoxybenzaldehyde [ACD/IUPAC Name]
4-(Benzyloxy)-3-bromo-5-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
4-Benzyloxy-3-bromo-5-methoxy-benzaldehyde
Benzaldehyde, 3-bromo-5-methoxy-4-(phenylmethoxy)- [ACD/Index Name]
3-bromo-5-methoxy-4-(phenylmethoxy)benzaldehyde
3-bromo-5-methoxy-4-phenylmethoxybenzaldehyde
4-benzyloxy-3-bromo-5-methoxybenzaldehyde
Benzaldehyde,3-bromo-5-methoxy-4-(phenylmethoxy)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

09.04.2556 [DBID]
MFCD01119124 [DBID]
ZERO/004740 [DBID]
ZINC00037197 [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: 425.5±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: 211.1±27.3 °C
    Index of Refraction: 1.612
    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: 4.06
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 641.76
    ACD/KOC (pH 5.5): 3557.28
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 641.76
    ACD/KOC (pH 7.4): 3557.28
    Polar Surface Area: 36 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 226.0±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.97E-007  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  3.879
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-009  atm-m3/mole
   Group Method:   9.96E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -7.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1608
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7275
   Biowin6 (MITI Non-Linear Model):   0.7070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7779
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 11.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.0354 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1894 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1124
      Log Koc:  3.051 

 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 = 2.344 (BCF = 220.7)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.054E+004  hours   (439 days)
    Half-Life from Model Lake : 1.151E+005  hours   (4796 days)

 Removal In Wastewater Treatment:
    Total removal:              27.84  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.207           7.51         1000       
   Water     15.3            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  3.22            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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