ChemSpider 2D Image | 2,8-BIS(TRIFLUOROMETHYL)-4-BROMOQUINOLINE | C11H4BrF6N

2,8-BIS(TRIFLUOROMETHYL)-4-BROMOQUINOLINE

  • Molecular FormulaC11H4BrF6N
  • Average mass344.051 Da
  • Monoisotopic mass342.943115 Da
  • ChemSpider ID3286327

More details:

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

2,8-BIS(TRIFLUOROMETHYL)-4-BROMOQUINOLINE
35853-45-3 [RN]
4-Brom-2,8-bis(trifluormethyl)chinolin [German] [ACD/IUPAC Name]
4-Bromo-2,8-bis(trifluorométhyl)quinoléine [French] [ACD/IUPAC Name]
4-Bromo-2,8-bis(trifluoromethyl)quinoline [ACD/IUPAC Name]
Quinoline, 4-bromo-2,8-bis(trifluoromethyl)- [ACD/Index Name]
(E)-2-Butenoic acid methyl ester
[35853-45-3] [RN]
2,8-Bis(trifluoromethyl)-4-bromo-1-azanaphthalene
2,8-bis(trifluoro-methyl)-4-bromo-quinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

346098_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 281.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 49.9±3.0 kJ/mol
    Flash Point: 124.1±25.9 °C
    Index of Refraction: 1.510
    Molar Refractivity: 59.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 566.91
    ACD/KOC (pH 5.5): 3255.11
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 566.91
    ACD/KOC (pH 7.4): 3255.11
    Polar Surface Area: 13 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 30.6±3.0 dyne/cm
    Molar Volume: 200.0±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000684  (Modified Grain method)
    Subcooled liquid VP: 0.00273 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):  0.392
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.899E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -3.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5674
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2769  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6490  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0075
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.364 Pa (0.00273 mm Hg)
  Log Koa (Koawin est  ): 8.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-006 
       Octanol/air (Koa) model:  2.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000298 
       Mackay model           :  0.000659 
       Octanol/air (Koa) model:  0.00211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1499 E-12 cm3/molecule-sec
      Half-Life =    71.366 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.579E+005
      Log Koc:  5.198 

 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 = 3.118 (BCF = 1313)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      54.36  hours   (2.265 days)
    Half-Life from Model Lake :      748.5  hours   (31.19 days)

 Removal In Wastewater Treatment:
    Total removal:              76.49  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.60  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.623           1.71e+003    1000       
   Water     4.23            4.32e+003    1000       
   Soil      76.4            8.64e+003    1000       
   Sediment  18.8            3.89e+004    0          
     Persistence Time: 5.49e+003 hr

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