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ChemSpider 2D Image | 4-Bromo-3-(trifluoromethyl)quinoline | C10H5BrF3N

4-Bromo-3-(trifluoromethyl)quinoline

  • Molecular FormulaC10H5BrF3N
  • Average mass276.053 Da
  • Monoisotopic mass274.955750 Da
  • ChemSpider ID9131969

More details:

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

4-Brom-3-(trifluormethyl)chinolin [German] [ACD/IUPAC Name]
4-Bromo-3-(trifluorométhyl)quinoléine [French] [ACD/IUPAC Name]
4-Bromo-3-(trifluoromethyl)quinoline [ACD/IUPAC Name]
590371-97-4 [RN]
Quinoline, 4-bromo-3-(trifluoromethyl)- [ACD/Index Name]
[590371-97-4] [RN]
4-Bromo-3-(trifluoromethyl)-1-azanaphthalene
4-Bromo-3-trifluoromethyl-quinoline
9,10-Anthracenedicarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
AGN-PC-0NDGXD
More...

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

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: 296.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 132.8±25.9 °C
Index of Refraction: 1.573
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 296.11
ACD/KOC (pH 5.5): 2044.90
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 296.13
ACD/KOC (pH 7.4): 2044.98
Polar Surface Area: 13 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 166.5±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00107  (Modified Grain method)
    Subcooled liquid VP: 0.00346 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):  6.532
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.950E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -4.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0146
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9402  (months      )
   Biowin4 (Primary Survey Model) :   3.0215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1509
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  0.461 Pa (0.00346 mm Hg)
  Log Koa (Koawin est  ): 8.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E-006 
       Octanol/air (Koa) model:  2.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000235 
       Mackay model           :  0.00052 
       Octanol/air (Koa) model:  0.00201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8593 E-12 cm3/molecule-sec
      Half-Life =    12.447 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.213E+004
      Log Koc:  4.345 

 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 = 2.377 (BCF = 238)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      410.4  hours   (17.1 days)
    Half-Life from Model Lake :       4617  hours   (192.4 days)

 Removal In Wastewater Treatment:
    Total removal:              30.14  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.73  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.36            299          1000       
   Water     12.8            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  3.85            1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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