ChemSpider 2D Image | 3-Bromo-5-tert-butylsalicylaldehyde | C11H13BrO2

3-Bromo-5-tert-butylsalicylaldehyde

  • Molecular FormulaC11H13BrO2
  • Average mass257.124 Da
  • Monoisotopic mass256.009888 Da
  • ChemSpider ID5510041

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

119646-68-3 [RN]
3255063 [Beilstein]
3-Bromo-5-(1,1-dimethylethyl)-2-hydroxybenzaldehyde
3-Bromo-5-tert-butyl-2-hydroxybenzaldehyde [ACD/IUPAC Name]
3-Bromo-5-tert-butylsalicylaldehyde [ACD/IUPAC Name]
Benzaldehyde, 3-bromo-5-(1,1-dimethylethyl)-2-hydroxy- [ACD/Index Name]
VHR BQ CE EX1&1&1 [WLN]
3-Brom-2-hydroxy-5-(2-methyl-2-propanyl)benzaldehyd [German] [ACD/IUPAC Name]
3-Bromo-2-hydroxy-5-(2-methyl-2-propanyl)benzaldehyde [ACD/IUPAC Name]
3-Bromo-2-hydroxy-5-(2-méthyl-2-propanyl)benzaldéhyde [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04290789 [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: 261.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.9±3.0 kJ/mol
    Flash Point: 111.9±25.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 61.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 833.84
    ACD/KOC (pH 5.5): 4239.72
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 197.92
    ACD/KOC (pH 7.4): 1006.35
    Polar Surface Area: 37 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 182.4±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  6.449
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-006  atm-m3/mole
   Group Method:   3.15E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -4.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7313
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6749
   Biowin6 (MITI Non-Linear Model):   0.6305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2756
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 8.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  0.000214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.0169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4641 E-12 cm3/molecule-sec
      Half-Life =     0.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  637.3
      Log Koc:  2.804 

 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 = 3.001 (BCF = 1002)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      520.3  hours   (21.68 days)
    Half-Life from Model Lake :       5811  hours   (242.1 days)

 Removal In Wastewater Treatment:
    Total removal:              70.80  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.14  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.409           13.9         1000       
   Water     13.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  19.7            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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