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Search term: 123637-51-4 (Found by approved synonym)
ChemSpider 2D Image | 6-Bromomethyl-4-chloro-2-(trifluoromethyl)quinoline | C11H6BrClF3N

6-Bromomethyl-4-chloro-2-(trifluoromethyl)quinoline

  • Molecular FormulaC11H6BrClF3N
  • Average mass324.524 Da
  • Monoisotopic mass322.932404 Da
  • ChemSpider ID2018017

More details:

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

123637-51-4 [RN]
6-(Brommethyl)-4-chlor-2-(trifluormethyl)chinolin [German] [ACD/IUPAC Name]
6-(Bromométhyl)-4-chloro-2-(trifluorométhyl)quinoléine [French] [ACD/IUPAC Name]
6-(Bromomethyl)-4-chloro-2-(trifluoromethyl)quinoline [ACD/IUPAC Name]
6-Bromomethyl-4-chloro-2-(trifluoromethyl)quinoline
Quinoline, 6-(bromomethyl)-4-chloro-2-(trifluoromethyl)- [ACD/Index Name]
[123637-51-4] [RN]
1,1,2-tris(tert-butoxycarbonyl)hydrazine
6-(bromomethyl)-4-chloranyl-2-(trifluoromethyl)quinoline
6-(Bromomethyl)-4-chloro-2-(trifluoromethyl)-
More...

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

CCRIS 4693 [DBID]
MFCD00153079 [DBID]
ZINC00161348 [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: 318.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 146.2±26.5 °C
Index of Refraction: 1.590
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1434.87
ACD/KOC (pH 5.5): 6327.68
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1434.87
ACD/KOC (pH 7.4): 6327.68
Polar Surface Area: 13 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 191.7±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00032 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):  0.958
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -4.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1560
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7914  (months      )
   Biowin4 (Primary Survey Model) :   2.9752  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1211
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4038
 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):  0.0427 Pa (0.00032 mm Hg)
  Log Koa (Koawin est  ): 9.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-005 
       Octanol/air (Koa) model:  0.000465 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00253 
       Mackay model           :  0.00559 
       Octanol/air (Koa) model:  0.0358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0118 E-12 cm3/molecule-sec
      Half-Life =    10.572 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.784E+004
      Log Koc:  4.831 

 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 = 2.873 (BCF = 747.3)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1872  hours   (78 days)
    Half-Life from Model Lake : 2.057E+004  hours   (857.2 days)

 Removal In Wastewater Treatment:
    Total removal:              63.15  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.56  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.824           254          1000       
   Water     9.82            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  13.4            1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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