ChemSpider 2D Image | 3-bromo-4-tert-butylbenzoic acid | C11H13BrO2

3-bromo-4-tert-butylbenzoic acid

  • Molecular FormulaC11H13BrO2
  • Average mass257.124 Da
  • Monoisotopic mass256.009888 Da
  • ChemSpider ID249260

More details:






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

38473-89-1 [RN]
3-Brom-4-(2-methyl-2-propanyl)benzoesäure [German] [ACD/IUPAC Name]
3-Bromo-4-(2-methyl-2-propanyl)benzoic acid [ACD/IUPAC Name]
3-bromo-4-tert-butylbenzoic acid
Acide 3-bromo-4-(2-méthyl-2-propanyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-4-(1,1-dimethylethyl)- [ACD/Index Name]
[38473-89-1] [RN]
'38473-89-1 [EINECS]
3-Bromo-4-(1,1-dimethylethyl)-benzoic acid
3-bromo-4-(tert-butyl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-562/43287104 [DBID]
CCRIS 4693 [DBID]
NSC137162 [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: 327.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 152.0±25.9 °C
    Index of Refraction: 1.554
    Molar Refractivity: 59.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 21.43
    ACD/KOC (pH 5.5): 117.54
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.08
    Polar Surface Area: 37 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 184.8±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) =  4.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  334.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  114.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.09E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000315 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):  2.202
           log Kow used: 4.67 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.581 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.12E-007  atm-m3/mole
       Group Method:   4.15E-008  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  6.284E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.67  (KowWin est)
      Log Kaw used:  -5.339  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.009
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5077
       Biowin2 (Non-Linear Model)     :   0.1650
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3707  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1776  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5844
       Biowin6 (MITI Non-Linear Model):   0.4669
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2424
     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):  0.042 Pa (0.000315 mm Hg)
      Log Koa (Koawin est  ): 10.009
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.14E-005 
           Octanol/air (Koa) model:  0.00251 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00257 
           Mackay model           :  0.00568 
           Octanol/air (Koa) model:  0.167 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.4777 E-12 cm3/molecule-sec
          Half-Life =     7.238 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    86.857 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00413 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  171
          Log Koc:  2.233 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 4.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.15E-008 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 2.262E+004  hours   (942.7 days)
        Half-Life from Model Lake : 2.469E+005  hours   (1.029E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              64.58  percent
        Total biodegradation:        0.58  percent
        Total sludge adsorption:    63.99  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       0.231           174          1000       
       Water     10.1            900          1000       
       Soil      78.6            1.8e+003     1000       
       Sediment  11.1            8.1e+003     0          
         Persistence Time: 1.9e+003 hr
    
    
    
    
                        

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