ChemSpider 2D Image | 1-(1-Bromoethyl)-4-(trifluoromethyl)benzene | C9H8BrF3

1-(1-Bromoethyl)-4-(trifluoromethyl)benzene

  • Molecular FormulaC9H8BrF3
  • Average mass253.059 Da
  • Monoisotopic mass251.976135 Da
  • ChemSpider ID15301640

More details:

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

1-(1-Bromethyl)-4-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1-(1-Bromoethyl)-4-(trifluoromethyl)benzene [ACD/IUPAC Name]
1-(1-Bromoéthyl)-4-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1-(1-bromoethyl)-4-(trifluoromethyl)- [ACD/Index Name]
68120-42-3 [RN]
MFCD00045103 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 215.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 97.3±21.8 °C
Index of Refraction: 1.484
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 404.08
ACD/KOC (pH 5.5): 2554.56
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 404.08
ACD/KOC (pH 7.4): 2554.56
Polar Surface Area: 0 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 169.7±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.226  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.19
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9267 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -0.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0605
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1559  (months      )
   Biowin4 (Primary Survey Model) :   3.2436  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1317
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7670
 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):  27.7 Pa (0.208 mm Hg)
  Log Koa (Koawin est  ): 4.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-007 
       Octanol/air (Koa) model:  1.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.91E-006 
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  1.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0100 E-12 cm3/molecule-sec
      Half-Life =    10.590 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5832
      Log Koc:  3.766 

 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 = 2.584 (BCF = 383.3)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.00791 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.741  hours
    Half-Life from Model Lake :      152.4  hours   (6.349 days)

 Removal In Wastewater Treatment:
    Total removal:              82.16  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    30.63  percent
    Total to Air:               51.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.45            254          1000       
   Water     8.74            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  4.91            1.3e+004     0          
     Persistence Time: 979 hr

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