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

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]
3-Bromo-4-(1,1-dimethylethyl)-benzoic acid
3-bromo-4-(tert-butyl)benzoic acid
3-Bromo-4-(tert-butyl)benzoicacid
3-Bromo-4-tert-butyl-benzoic acid
More...

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

AE-562/43287104 [DBID]
NSC137162 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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




                    

Click to predict properties on the Chemicalize site





Feedback Form