ChemSpider 2D Image | 1-Bromo-2-tert-butylbenzene | C10H13Br

1-Bromo-2-tert-butylbenzene

  • Molecular FormulaC10H13Br
  • Average mass213.114 Da
  • Monoisotopic mass212.020050 Da
  • ChemSpider ID10133297

More details:

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

1-Brom-2-(2-methyl-2-propanyl)benzol [German] [ACD/IUPAC Name]
1-Bromo-2-(2-methyl-2-propanyl)benzene [ACD/IUPAC Name]
1-Bromo-2-(2-méthyl-2-propanyl)benzène [French] [ACD/IUPAC Name]
1-Bromo-2-(tert-Butyl)benzene
1-Bromo-2-tert-butylbenzene
7073-99-6 [RN]
Benzene, 1-bromo-2-(1,1-dimethylethyl)- [ACD/Index Name]
1-(tert-butyl)-2-bromobenzene
1-bromo-2-tert-butyl-benzene
1-BROMO-2-TERT-BUTYLBENZENE|1-BROMO-2-TERT-BUTYLBENZENE
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  • Experimental Physico-chemical Properties

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 221.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 86.6±13.1 °C
Index of Refraction: 1.519
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1248.46
ACD/KOC (pH 5.5): 5727.74
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1248.46
ACD/KOC (pH 7.4): 5727.74
Polar Surface Area: 0 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 172.3±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.112  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.022
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-003  atm-m3/mole
   Group Method:   4.88E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -0.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3518
   Biowin2 (Non-Linear Model)     :   0.0317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2333  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3466
   Biowin6 (MITI Non-Linear Model):   0.2338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  14 Pa (0.105 mm Hg)
  Log Koa (Koawin est  ): 5.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  6.68E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-006 
       Mackay model           :  1.71E-005 
       Octanol/air (Koa) model:  5.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9744 E-12 cm3/molecule-sec
      Half-Life =     5.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1952
      Log Koc:  3.291 

 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 = 2.990 (BCF = 977.7)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.00488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.665  hours
    Half-Life from Model Lake :      140.6  hours   (5.857 days)

 Removal In Wastewater Treatment:
    Total removal:              83.58  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    57.10  percent
    Total to Air:               26.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.43            130          1000       
   Water     7.73            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  11.2            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site


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