ChemSpider 2D Image | 1-Bromo-4-(2,2-dimethylpropyl)benzene | C11H15Br

1-Bromo-4-(2,2-dimethylpropyl)benzene

  • Molecular FormulaC11H15Br
  • Average mass227.141 Da
  • Monoisotopic mass226.035706 Da
  • ChemSpider ID10133301

More details:

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

1-Brom-4-(2,2-dimethylpropyl)benzol [German] [ACD/IUPAC Name]
1-Bromo-4-(2,2-dimethylpropyl)benzene [ACD/IUPAC Name]
1-Bromo-4-(2,2-diméthylpropyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1-bromo-4-(2,2-dimethylpropyl)- [ACD/Index Name]
1-(2,2-dimethylpropyl)-4-bromobenzene
1-bromo-4-neopentylbenzene
51991-28-7 [RN]
MFCD09966045

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

Density: 1.2±0.1 g/cm3
Boiling Point: 249.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 102.9±13.1 °C
Index of Refraction: 1.522
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1828.41
ACD/KOC (pH 5.5): 7526.42
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1828.41
ACD/KOC (pH 7.4): 7526.42
Polar Surface Area: 0 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 188.0±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.034  (Modified Grain method)
    Subcooled liquid VP: 0.0413 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):  0.9694
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-003  atm-m3/mole
   Group Method:   1.25E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -0.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3998
   Biowin2 (Non-Linear Model)     :   0.0456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1445  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2492
   Biowin6 (MITI Non-Linear Model):   0.1523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2404
 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):  5.51 Pa (0.0413 mm Hg)
  Log Koa (Koawin est  ): 5.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-007 
       Octanol/air (Koa) model:  1.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-005 
       Mackay model           :  4.36E-005 
       Octanol/air (Koa) model:  1.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1461 E-12 cm3/molecule-sec
      Half-Life =     3.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3413
      Log Koc:  3.533 

 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 = 3.368 (BCF = 2335)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.0125 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.609  hours
    Half-Life from Model Lake :      143.9  hours   (5.997 days)

 Removal In Wastewater Treatment:
    Total removal:              92.29  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    68.66  percent
    Total to Air:               23.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.29            81.6         1000       
   Water     6.2             900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  25.6            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement